N-L-alanyl-L-tryptophan (CED0152491)

Record Information

Version

1.0

Creation Date

2026-04-05 02:05:17 UTC

Update Date

2026-04-05 02:05:17 UTC

SynCED ID

CED0152491

Secondary Accession Numbers

CHEM089248

Identification

Common Name

N-L-alanyl-L-tryptophan

Class

Small Molecule

Description

N-L-alanyl-L-tryptophan belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This organic acid and derivative has the chemical formula C14H17N3O3.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₇N₃O₃

Average Molecular Mass

Not Available

Monoisotopic Mass

275.127 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)

InChI Key

WUGMRIBZSVSJNP-UFBFGSQYSA-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
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-057i-3190000000-72eb4846eafc7134b7f2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9420000000-a776ce4fd1c2f650fc65	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001l-3900000000-30d28cd90eb6143cf975	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-eaddbaa858929d511cd7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ei-4590000000-5451baff43024ce29af3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00du-9710000000-5005d49e1bea32510eb8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-1290000000-2530fda1b7f249afccea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xr-9840000000-1232255f757404f2ada7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014l-3900000000-aec726a0bfc514ed1ce0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-0190000000-dc799d207c2f9e97ccfe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4u-1920000000-d9f7a6bc4ba421efa6fd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-4900000000-bf9fa9fea8d0baf24347	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H 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
2444.0 Log mg/kg [1400:4300]	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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	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
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
CEDs01144	Food	Food, food processing & cookware	PMC8902661
CEDs01151	Fruits	Food, food processing & cookware	PMC7656178
CEDs01157	Foods	Food, food processing & cookware	PMC12385386
CEDs01200	Vegetables	Food, food processing & cookware	PMC7656178
CEDs01213	Foodstuffs	Food, food processing & cookware	PMC8902661

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	Endothiapepsin	P11838	Cryphonectria parasitica	Predicted (SEA)	Prediction Confidence Score 0.45 Applicability Domain 0.45 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.446 Applicability Domain 0.568 Statistical Significance 0.007 Supporting Reference Compounds 823 E-value 54.2609
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.446 Applicability Domain 0.568 Statistical Significance 0.0103 Supporting Reference Compounds 955 E-value 80.2626
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.441 Applicability Domain 0.568 Statistical Significance 0.0115 Supporting Reference Compounds 953 E-value 89.3709
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.441 Applicability Domain 0.568 Statistical Significance 0.0049 Supporting Reference Compounds 686 E-value 37.9126
Click to view 3D structure	Substance-P receptor	P25103	Humans	Predicted (SEA)	Prediction Confidence Score 0.427 Applicability Domain 0.509 Statistical Significance 0.0068 Supporting Reference Compounds 122 E-value 53.0932
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.425 Applicability Domain 0.568 Statistical Significance 0.0083 Supporting Reference Compounds 565 E-value 64.9263
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.424 Applicability Domain 0.568 Statistical Significance 0.0099 Supporting Reference Compounds 541 E-value 76.915
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	Prediction Confidence Score 0.421 Applicability Domain 0.568 Statistical Significance 0.0036 Supporting Reference Compounds 337 E-value 28.0257
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.416 Applicability Domain 0.568 Statistical Significance 0.0071 Supporting Reference Compounds 536 E-value 54.9616
Click to view 3D structure	Substance-K receptor	P51144	Mesocricetus auratus	Predicted (SEA)	Prediction Confidence Score 0.414 Applicability Domain 0.466 Statistical Significance 0.0048 Supporting Reference Compounds 19 E-value 37.0562
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.411 Applicability Domain 0.568 Statistical Significance 0.0035 Supporting Reference Compounds 203 E-value 27.3251
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.411 Applicability Domain 0.568 Statistical Significance 0.0054 Supporting Reference Compounds 297 E-value 42.0386
Click to view 3D structure	Myeloperoxidase	P05164	Humans	Predicted (SEA)	Prediction Confidence Score 0.411 Applicability Domain 0.622 Statistical Significance 4.70e-04 Supporting Reference Compounds 43 E-value 3.65891
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.41 Applicability Domain 0.568 Statistical Significance 0.0019 Supporting Reference Compounds 112 E-value 15.0249
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.405 Applicability Domain 0.419 Statistical Significance 0.0071 Supporting Reference Compounds 292 E-value 55.1172
Click to view 3D structure	Neuromedin-B receptor	P28336	Humans	Predicted (SEA)	Prediction Confidence Score 0.401 Applicability Domain 0.413 Statistical Significance 0.003 Supporting Reference Compounds 16 E-value 23.5883
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.398 Applicability Domain 0.419 Statistical Significance 0.0067 Supporting Reference Compounds 258 E-value 52.3925
Click to view 3D structure	Melanocortin receptor 5	P41149	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.394 Applicability Domain 0.394 Statistical Significance 0.0107 Supporting Reference Compounds 29 E-value 83.6879
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.393 Applicability Domain 0.415 Statistical Significance 0.0098 Supporting Reference Compounds 400 E-value 76.3701
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	Prediction Confidence Score 0.391 Applicability Domain 0.568 Statistical Significance 0.0052 Supporting Reference Compounds 365 E-value 40.248
Click to view 3D structure	Endothelin-converting enzyme 1	P42892	Humans	Predicted (SEA)	Prediction Confidence Score 0.391 Applicability Domain 0.483 Statistical Significance 0.0012 Supporting Reference Compounds 31 E-value 9.41976
Click to view 3D structure	Endoplasmic reticulum aminopeptidase 1	Q9NZ08	Humans	Predicted (SEA)	Prediction Confidence Score 0.389 Applicability Domain 0.417 Statistical Significance 0.0013 Supporting Reference Compounds 19 E-value 10.1982
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P30994	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.386 Applicability Domain 0.404 Statistical Significance 5.70e-04 Supporting Reference Compounds 40 E-value 4.43741
Click to view 3D structure	Melanocortin receptor 4	P56450	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.384 Applicability Domain 0.394 Statistical Significance 0.0113 Supporting Reference Compounds 34 E-value 88.2032