N-L-Leucyl-L-leucine (CED0057774)

Record Information

Version

1.0

Creation Date

2026-04-03 22:38:33 UTC

Update Date

2026-04-17 16:50:25 UTC

SynCED ID

CED0057774

Secondary Accession Numbers

CHEM068619

Identification

Common Name

N-L-Leucyl-L-leucine

Class

Small Molecule

Description

N-L-Leucyl-L-leucine (C12H24N2O3) is a compound with an average molecular weight of 244.34 g/mol. N-L-Leucyl-L-leucine belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This substance is found in or released from three recorded sources: food, food processing & cookware, specifically food contact materials, the preparation of malt, and the processing of meats. Recorded exposure routes for the compound include inhalation, oral, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₂₄N₂O₃

Average Molecular Mass

244.335 g/mol

Monoisotopic Mass

244.179 g/mol

CAS Registry Number

3303-31-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m1/s1

InChI Key

LCPYQJIKPJDLLB-UWVGGRQHSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-000b-7090000000-09a4ae51d224ef58134e	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-000b-7090000000-09a4ae51d224ef58134e	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000l-9000000000-f77b348bf5ada2258de7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9000000000-d3fc86dcb525479679a5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-9000000000-53c5211338e8ad335303	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-9010000000-6fa0b46863aac2c40914	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-9020000000-1bfd07dd678796e42209	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-9000000000-5cd53fff1fe6e8e9150f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-9020000000-26984d95015e1667ed90	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0090000000-eb25da76cb171db2edc5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000l-9000000000-84ed4443430bf1179c95	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0090000000-3a9b27807923baba1ad6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000x-0590000000-76619d9b95ec5a0f69ef	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-2900000000-18a16687b283efd8677c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000x-9300000000-8e65033a5281e403089e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-3290000000-56f4948ff3444188ed4d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9200000000-06a4cc17d15abe0335d8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ko-9000000000-7a1d1b7f683060368161	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2750.0 Log mg/kg [1500:4900]	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
CEDs000233	Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.	Personal care & cosmetics	PubChem
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
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
CEDs000547	Preparation Of Malt?Malt preparation involves the germination and drying of cereal grains, primarily barley, to produce malt for brewing and food products.	Food, food processing & cookware	PubChem
CEDs000552	Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.	Food, food processing & cookware	PubChem
CEDs000578	Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.	Industrial manufacturing & chemical processing	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
CEDs000583	Anchoring Equipment?Anchoring equipment, commonly used in marine applications, can be a source of synthetic chemical contamination due to the materials and coatings utilized in their manufacturing.	Marine, shipping & aquaculture	PubChem
CEDs000592	Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.	Marine, shipping & aquaculture	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	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
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	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
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
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Cytosol aminopeptidase	P00727	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.524 Applicability Domain 0.524 Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	Glutathionylspermidine synthase	P90518	Crithidia fasciculata	Predicted (SEA)	Prediction Confidence Score 0.5 Applicability Domain 0.5 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.439 Applicability Domain 0.524 Statistical Significance 5.60e-04 Supporting Reference Compounds 40 E-value 4.35956
Click to view 3D structure	Neprilysin	Q61391	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.437 Applicability Domain 0.465 Statistical Significance 3.40e-04 Supporting Reference Compounds 3 E-value 2.64687
Click to view 3D structure	Cytosol aminopeptidase	P28838	Humans	Predicted (SEA)	Prediction Confidence Score 0.433 Applicability Domain 0.524 Statistical Significance 2.30e-04 Supporting Reference Compounds 18 E-value 1.79053
Click to view 3D structure	Proenkephalin-B	P01213	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.418 Statistical Significance 0.002 Supporting Reference Compounds 1 E-value 15.8034
Click to view 3D structure	Leucine--tRNA ligase	Q2FXH2	Staphylococcus aureus (strain NCTC 8325)	Predicted (SEA)	Prediction Confidence Score 0.413 Applicability Domain 0.413 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Aminopeptidase N	P15144	Humans	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.524 Statistical Significance 0.0019 Supporting Reference Compounds 42 E-value 14.7914
Click to view 3D structure	Solute carrier family 15 member 2	Q16348	Humans	Predicted (SEA)	Prediction Confidence Score 0.391 Applicability Domain 0.486 Statistical Significance 2.00e-04 Supporting Reference Compounds 6 E-value 1.55698
Click to view 3D structure	Aminopeptidase B	O09175	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.389 Applicability Domain 0.524 Statistical Significance 1.60e-04 Supporting Reference Compounds 8 E-value 1.24559
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.429 Statistical Significance 0.0246 Supporting Reference Compounds 427 E-value 191.898
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.386 Applicability Domain 0.429 Statistical Significance 0.0204 Supporting Reference Compounds 166 E-value 158.657
Click to view 3D structure	Bacterial leucyl aminopeptidase	Q01693	Vibrio proteolyticus	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 0.567 Statistical Significance 2.00e-05 Supporting Reference Compounds 3 E-value 0.155698
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.429 Statistical Significance 0.0332 Supporting Reference Compounds 527 E-value 258.304
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.524 Statistical Significance 0.0163 Supporting Reference Compounds 400 E-value 127.206
Click to view 3D structure	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	Prediction Confidence Score 0.355 Applicability Domain 0.405 Statistical Significance 0.005 Supporting Reference Compounds 47 E-value 39.236
Click to view 3D structure	Thrombospondin-1	P07996	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.354 Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 13.7015
Click to view 3D structure	Aminopeptidase B	Q8VCT3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.524 Statistical Significance 5.30e-04 Supporting Reference Compounds 2 E-value 4.12601
Click to view 3D structure	Ribonucleoside-diphosphate reductase large subunit	P08543	Herpes simplex virus (type 1 / strain 17)	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.351 Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.524 Statistical Significance 0.0226 Supporting Reference Compounds 497 E-value 176.095
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.524 Statistical Significance 0.0135 Supporting Reference Compounds 307 E-value 105.096
Click to view 3D structure	Histone deacetylase 3	O15379	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.524 Statistical Significance 0.0113 Supporting Reference Compounds 257 E-value 87.8139
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.347 Applicability Domain 0.429 Statistical Significance 0.0299 Supporting Reference Compounds 229 E-value 232.613
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.429 Statistical Significance 0.0254 Supporting Reference Compounds 164 E-value 197.971
Click to view 3D structure	Solute carrier family 15 member 1	P46059	Humans	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.39 Statistical Significance 0.0018 Supporting Reference Compounds 3 E-value 14.3243