(2S)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic acid (CED0064015)

Record Information

Version

1.0

Creation Date

2016-06-03 12:24:17 UTC

Update Date

2026-05-14 19:54:15 UTC

SynCED ID

CED0064015

Secondary Accession Numbers

CHEM044593

Identification

Common Name

(2S)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic acid

Class

Small Molecule

Description

(2S)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the formula C7H13N3O4 and an average molecular weight of 203.20 g/mol. It has been identified in two recorded sources: drinking water (Drinking water & water supply) and the preparation of wort (Food, food processing & cookware). The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Gly-L-GLN	ChEBI
Glycyl-glutamine	ChEBI
Glycylglutamine	ChEBI
GQ	ChEBI
Gly-GLN	MeSH

Chemical Formula

C₇H₁₃N₃O₄

Average Molecular Mass

203.198 g/mol

Monoisotopic Mass

203.091 g/mol

CAS Registry Number

13115-71-4

IUPAC Name

(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

SMILES

[H][C@@](CCC(O)=N)(N=C(O)CN)C(O)=O

InChI Identifier

InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1

InChI Key

PNMUAGGSDZXTHX-BYPYZUCNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Fatty acid
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Primary amine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73898 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.16 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-6.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-0.61	ChemAxon
pKa (Strongest Basic)	12.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	139.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	57.37 m³·mol⁻¹	ChemAxon
Polarizability	19.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f80-2930000000-6eb6e576f6a1c954e02b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-6900000000-ba7e2a14840a47b581f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001j-9400000000-9ba58a25592264436379	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1790000000-158a5aac36bc6c8fa114	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0k96-5910000000-8a26fdb7b6f264ec9d7e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-d6a930851b3de6c0f17d	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3945.0 Log mg/kg [2200:7000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000550	Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.	Food, food processing & cookware	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Metabotropic glutamate receptor 8	P47743	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.286 Low confidence Statistical Significance 8.20e-04 Supporting Reference Compounds 2 E-value 6.38364
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.286 Low confidence Statistical Significance 0.01 Supporting Reference Compounds 53 E-value 77.6935
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.286 Low confidence Statistical Significance 0.0044 Supporting Reference Compounds 24 E-value 34.4872
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.286 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 45 E-value 32.8524
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 2 E-value 8.25202
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 6.90e-04 Supporting Reference Compounds 1 E-value 5.3716
Click to view 3D structure	Excitatory amino acid transporter 3	P43005	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.286 Low confidence Statistical Significance 0.0094 Supporting Reference Compounds 13 E-value 72.9447
Click to view 3D structure	Metabotropic glutamate receptor 4	P31423	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.286 Low confidence Statistical Significance 0.0342 Supporting Reference Compounds 38 E-value 265.933
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.286 Low confidence Statistical Significance 0.0037 Supporting Reference Compounds 26 E-value 28.4928
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.286 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 18 E-value 9.73115
Click to view 3D structure	Nitric oxide synthase, inducible	P35228	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.262 Low confidence Statistical Significance 0.0084 Supporting Reference Compounds 47 E-value 65.3933
Click to view 3D structure	N-acetylaspartylglutamate synthase A	Q8IXN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.231 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 1 E-value 19.618
Click to view 3D structure	Metabotropic glutamate receptor 8	P70579	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.286 Low confidence Statistical Significance 0.015 Supporting Reference Compounds 28 E-value 116.54
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.286 Low confidence Statistical Significance 0.0202 Supporting Reference Compounds 39 E-value 156.944
Click to view 3D structure	Betaine--homocysteine S-methyltransferase 1	Q93088	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.227 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.32987
Click to view 3D structure	Arginase-2, mitochondrial	P78540	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.262 Low confidence Statistical Significance 9.90e-04 Supporting Reference Compounds 7 E-value 7.70707
Click to view 3D structure	Metabotropic glutamate receptor 4	Q14833	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.286 Low confidence Statistical Significance 0.0796 Supporting Reference Compounds 69 E-value 619.602
Click to view 3D structure	Metabotropic glutamate receptor 8	O00222	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.286 Low confidence Statistical Significance 0.0183 Supporting Reference Compounds 48 E-value 142.308
Click to view 3D structure	Arginase	Q8I384	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.26406
Click to view 3D structure	Metabotropic glutamate receptor 3	P31422	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.286 Low confidence Statistical Significance 0.0336 Supporting Reference Compounds 39 E-value 261.496
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.286 Low confidence Statistical Significance 0.0051 Supporting Reference Compounds 31 E-value 39.781
Click to view 3D structure	Metabotropic glutamate receptor 1	P23385	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.286 Low confidence Statistical Significance 0.0665 Supporting Reference Compounds 45 E-value 517.542
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.286 Low confidence Statistical Significance 0.1324 Supporting Reference Compounds 85 E-value 1030.88
Click to view 3D structure	Arginase-1	P05089	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.262 Low confidence Statistical Significance 9.70e-04 Supporting Reference Compounds 8 E-value 7.55137
Click to view 3D structure	Glutamate transporter homolog	O59010	Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.229 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 3 E-value 15.492