ChemFOnt: Showing chemical card for 2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid (CFc000237118)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:13 UTC

Chemfont ID

CFc000237118

Molecule Identification

Common Name

2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid

Definition

2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]acetic acid 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. Based on a literature review very few articles have been published on 2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]acetate	Generator
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]acetate	Generator
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]acetic acid	Generator
C-g Dipeptide	HMDB
CG Dipeptide	HMDB
Cys-gly	HMDB
Cysteine glycine dipeptide	HMDB
Cysteine-glycine dipeptide	HMDB
Cysteinylglycine	HMDB
L-Cysteinyl-L-glycine	HMDB

Chemical Formula

C₅H₁₀N₂O₃S

Average Molecular Weight

178.21

Monoisotopic Molecular Weight

178.041212886

IUPAC Name

2-(2-amino-3-sulfanylpropanamido)acetic acid

Traditional Name

(2-amino-3-sulfanylpropanamido)acetic acid

CAS Registry Number

Not Available

SMILES

NC(CS)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)

InChI Key

ZUKPVRWZDMRIEO-UHFFFAOYSA-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
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.25 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.9	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	8.08	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	41.03 m³·mol⁻¹	ChemAxon
Polarizability	17.01 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

HMDB0257594

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58762

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25244227

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid (CFc000237118)

MOL for CFc000237118 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

3D MOL for CFc000237118 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

3D SDF for CFc000237118 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

3D-SDF for CFc000237118 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

PDB for CFc000237118 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

3D PDB for CFc000237118 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

SMILES for CFc000237118 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

INCHI for CFc000237118 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

Structure for CFc000237118 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

3D Structure for CFc000237118 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)