ChemFOnt: Showing chemical card for Alanylcysteine (CFc000009953)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:15 UTC

Chemfont ID

CFc000009953

Molecule Identification

Common Name

Alanylcysteine

Definition

Alanylcysteine is a dipeptide composed of alanine and cysteine. 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
(2R)-2-[[(2S)-2-Aminopropanoyl]amino]-3-sulfanylpropanoic acid	ChEBI
A-C	ChEBI
a-C Dipeptide	ChEBI
AC	ChEBI
AC dipeptide	ChEBI
H-Ala-cys-OH	ChEBI
L-Ala-L-cys	ChEBI
(2R)-2-[[(2S)-2-Aminopropanoyl]amino]-3-sulfanylpropanoate	Generator
(2R)-2-[[(2S)-2-Aminopropanoyl]amino]-3-sulphanylpropanoate	Generator
(2R)-2-[[(2S)-2-Aminopropanoyl]amino]-3-sulphanylpropanoic acid	Generator
(2R)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-sulfanylpropanoate	HMDB
(2R)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-sulphanylpropanoate	HMDB
(2R)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-sulphanylpropanoic acid	HMDB
Ala-cys	HMDB
Alanine cysteine dipeptide	HMDB
Alanine-cysteine dipeptide	HMDB
Alanyl-cysteine	HMDB
L-Alanyl-L-cysteine	HMDB
N-Alanylcysteine	HMDB
N-L-Alanyl-L-cysteine	HMDB

Chemical Formula

C₆H₁₂N₂O₃S

Average Molecular Weight

192.23

Monoisotopic Molecular Weight

192.056863428

IUPAC Name

(2R)-2-[(2S)-2-aminopropanamido]-3-sulfanylpropanoic acid

Traditional Name

(2R)-2-[(2S)-2-aminopropanamido]-3-sulfanylpropanoic acid

CAS Registry Number

2490-72-4

SMILES

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

InChI Identifier

InChI=1S/C6H12N2O3S/c1-3(7)5(9)8-4(2-12)6(10)11/h3-4,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1

InChI Key

JQDFGZKKXBEANU-IMJSIDKUSA-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-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
Amino acid
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Organosulfur compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028684)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.89 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.52 m³·mol⁻¹	ChemAxon
Polarizability	18.42 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

External Links

HMDB ID

HMDB0028684

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111744

KNApSAcK ID

Not Available

Chemspider ID

8233955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10058401

PDB ID

Not Available

ChEBI ID

157787

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Alanylcysteine (CFc000009953)

MOL for CFc000009953 (Alanylcysteine)

3D MOL for CFc000009953 (Alanylcysteine)

3D SDF for CFc000009953 (Alanylcysteine)

3D-SDF for CFc000009953 (Alanylcysteine)

PDB for CFc000009953 (Alanylcysteine)

3D PDB for CFc000009953 (Alanylcysteine)

SMILES for CFc000009953 (Alanylcysteine)

INCHI for CFc000009953 (Alanylcysteine)

Structure for CFc000009953 (Alanylcysteine)

3D Structure for CFc000009953 (Alanylcysteine)