ChemFOnt: Showing chemical card for ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid (CFc000222378)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:07 UTC

Chemfont ID

CFc000222378

Molecule Identification

Common Name

((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid

Definition

Cys-Gly disulfide, also known as (cys-gly)2 or cys(cys-gly)-gly, 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 Cys-Gly disulfide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid	ChEBI
(Cys-gly)2	ChEBI
Cys(cys-gly)-gly	ChEBI
Cys-gly dimer	ChEBI
Cys-gly, oxidised	ChEBI
Cys-gly, oxidized	ChEBI
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetate	Generator
Cys-gly disulphide	Generator

Chemical Formula

C₁₀H₁₈N₄O₆S₂

Average Molecular Weight

354.4

Monoisotopic Molecular Weight

354.066776664

IUPAC Name

2-{[2-amino-3-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}disulfanyl)-1-hydroxypropylidene]amino}acetic acid

Traditional Name

[(2-amino-3-{[2-amino-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]disulfanyl}-1-hydroxypropylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

NC(CSSCC(N)C(O)=NCC(O)=O)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)

InChI Key

KDJVKDYFFTWHBO-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
Dicarboxylic acid or derivatives
Amino acid or derivatives
Carboxamide group
Amino acid
Organic disulfide
Secondary carboxylic acid amide
Dialkyldisulfide
Carboxylic acid
Sulfenyl compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	-3.8	ALOGPS
logP	-6.9	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	81.52 m³·mol⁻¹	ChemAxon
Polarizability	33.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0250710

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

295316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

133040

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for ((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid (CFc000222378)

MOL for CFc000222378 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

3D MOL for CFc000222378 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

3D SDF for CFc000222378 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

3D-SDF for CFc000222378 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

PDB for CFc000222378 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

3D PDB for CFc000222378 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

SMILES for CFc000222378 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

INCHI for CFc000222378 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

Structure for CFc000222378 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)

3D Structure for CFc000222378 (((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid)