ChemFOnt: Showing chemical card for Alanyltryptophan (CFc000008249)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:54:56 UTC

Chemfont ID

CFc000008249

Molecule Identification

Common Name

Alanyltryptophan

Definition

Alanyltryptophan is a dipeptide composed of alanine and tryptophan. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ala-TRP	HMDB
Alanyl tryptophan	HMDB
L-Alanyl-L-tryptophan	HMDB
L-Alanyltryptophan	HMDB

Chemical Formula

C₁₄H₁₇N₃O₃

Average Molecular Weight

275.3031

Monoisotopic Molecular Weight

275.126991425

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-indol-2-yl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-indol-2-yl)propanoic acid

CAS Registry Number

16305-75-2

SMILES

C[C@H](N)C(=O)N[C@@H](CC1=CC2=C(N1)C=CC=C2)C(O)=O

InChI Identifier

InChI=1S/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)7-10-6-9-4-2-3-5-11(9)16-10/h2-6,8,12,16H,7,15H2,1H3,(H,17,18)(H,19,20)/t8-,12-/m0/s1

InChI Key

CBUUWFVFZSZOAK-UFBFGSQYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Indolyl carboxylic acid derivative
Alanine or derivatives
Alpha-amino acid or derivatives
Indole
Indole or derivatives
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Amine
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0013209)

Excreta

Biofluid or Excreta

Urine (PMID: 19309105)
Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0013209)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-1.9	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.49 m³·mol⁻¹	ChemAxon
Polarizability	28.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0013209

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029335

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481655

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Alanyltryptophan (CFc000008249)

MOL for CFc000008249 (Alanyltryptophan)

3D MOL for CFc000008249 (Alanyltryptophan)

3D SDF for CFc000008249 (Alanyltryptophan)

3D-SDF for CFc000008249 (Alanyltryptophan)

PDB for CFc000008249 (Alanyltryptophan)

3D PDB for CFc000008249 (Alanyltryptophan)

SMILES for CFc000008249 (Alanyltryptophan)

INCHI for CFc000008249 (Alanyltryptophan)

Structure for CFc000008249 (Alanyltryptophan)

3D Structure for CFc000008249 (Alanyltryptophan)