(2S)-5-amino-2-{[(2S)-2-aminopropanoyl]amino}-5-oxopentanoic acid (CED0058310)

Record Information

Version

1.0

Creation Date

2016-06-03 12:18:24 UTC

Update Date

2026-05-14 19:14:09 UTC

Accession Number

CHEM044494

Identification

Common Name

(2S)-5-amino-2-{[(2S)-2-aminopropanoyl]amino}-5-oxopentanoic acid

Class

Small Molecule

Description

(2S)-5-amino-2-{[(2S)-2-aminopropanoyl]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 chemical formula C8H15N3O4 and an average molecular weight of 217.22 g/mol. In industrial applications, the substance serves several roles, functioning as a humectant, a softener and conditioner, and as a flavouring and nutrient. It has been identified in four recorded sources, including drinking water and water supply (drinking water), food, food processing and cookware (processing meats), and electrical and electronic equipment, specifically antennas and line transmission systems. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Alanyl-glutamine	ChEBI
AQ	ChEBI
L-Ala-L-GLN	ChEBI
Dipeptiven	HMDB
N(2)-L-Alanyl-L-glutamine	HMDB
Alanylglutamine, (D-glu)-isomer	HMDB
(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoate	HMDB
a-Q Dipeptide	HMDB
AQ dipeptide	HMDB
Ala-GLN	HMDB
Alanine glutamine dipeptide	HMDB
Alanine-glutamine dipeptide	HMDB
Dipeptamin	HMDB
GlutaMAX	HMDB
Glutamax I	HMDB
L-Alanyl-L-glutamine	HMDB
N2-Alanylglutamine	HMDB
N2-L-Alanyl-L-glutamine	HMDB
Sustamine	HMDB
Alanylglutamine	ChEBI

Chemical Formula

C₈H₁₅N₃O₄

Average Molecular Mass

217.225 g/mol

Monoisotopic Mass

217.106 g/mol

CAS Registry Number

39537-23-0

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-4-carbamoylbutanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-4-carbamoylbutanoic acid

SMILES

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

InChI Identifier

InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1

InChI Key

HJCMDXDYPOUFDY-WHFBIAKZSA-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:73788 )

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	12.7 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	50.41 m³·mol⁻¹	ChemAxon
Polarizability	20.84 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 GC-MS	Predicted GC-MS Spectrum	splash10-0006-9000000000-1cfb741cc8542dd66faa	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000x-9000000000-28151bfc0bfe435a3d53	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001l-9100000000-34b93448e98f08cd22da	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0005-4940000000-ae580540d942ca40e20f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0190000000-a27c8d38b58f93ed1cce	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000w-4920000000-f0232a7facacb2c78170	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001l-9800000000-5f3ab9d0267e58688a5c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9100000000-02fa8594b453e49238e1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udu-9600000000-6d6fb22041504ad1529f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00l2-9400000000-61e721c73725e6215def	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014l-0090000000-09b556c987a9972f84d9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0v4j-3970000000-66b7a75272282dd4a6c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-9610000000-7134efa0c3357e8fe160	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fdk-9500000000-52a78d50ccbc3b41a923	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2790000000-a6051dccaf84159ff888	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xv-6910000000-d97cbce6060cc6db4e03	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-a000d282e0b7f61e8283	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-0690000000-7883273ff04d1de6e691	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f89-2910000000-d67d9db5627a5074b52c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001l-9100000000-463460ddfcf4eb7a8a4c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-0970000000-4da7557ee9f722a95abe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002n-5910000000-fc649f183ba843a20f14	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9300000000-97df4c6d0ac84debe12e	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
3731.0	Log mg/kg	[2100:6600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
630	Toys	Recreation & sports surfaces	Not Available

Pathways

0 pathways

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	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	3.58106
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	3.34752
Click to view 3D structure	Metabotropic glutamate receptor 8	P47743	Mus musculus	Predicted (SEA)	4.82665
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	10.5096
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	9.809
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	4.43741
Click to view 3D structure	Excitatory amino acid transporter 3	P43005	Humans	Predicted (SEA)	15.7255
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	7.16213
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	46.6317
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	1.55698
Click to view 3D structure	Nitric oxide synthase, inducible	P35228	Humans	Predicted (SEA)	15.4141
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	7.62922
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	16.2705
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	29.972
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	5.13805
Click to view 3D structure	Nitric oxide synthase, inducible	P29477	Mus musculus	Predicted (SEA)	27.3251
Click to view 3D structure	Metabotropic glutamate receptor 4	P31423	Rattus norvegicus	Predicted (SEA)	134.835
Click to view 3D structure	Metabotropic glutamate receptor 8	P70579	Rattus norvegicus	Predicted (SEA)	40.248
Click to view 3D structure	Metabotropic glutamate receptor 3	P31422	Rattus norvegicus	Predicted (SEA)	50.4463
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	152.662
Click to view 3D structure	Betaine--homocysteine S-methyltransferase 1	Q93088	Humans	Predicted (SEA)	6.07224
Click to view 3D structure	Arginase-2, mitochondrial	P78540	Humans	Predicted (SEA)	5.91654
Click to view 3D structure	Metabotropic glutamate receptor 1	P23385	Rattus norvegicus	Predicted (SEA)	119.576
Click to view 3D structure	Glutamate receptor 1	P19490	Rattus norvegicus	Predicted (SEA)	111.013
Click to view 3D structure	Glutamate receptor 4	P48058	Humans	Predicted (SEA)	9.34191