ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000152487)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:36:18 UTC

Chemfont ID

CFc000152487

Molecule Identification

Common Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Definition

Glutamyl-S-(C3H7S)-cysteinylglycine belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Glutamyl-S-(C3H7S)-cysteinylglycine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₁₃H₂₃N₃O₆S₂

Average Molecular Weight

381.46

Monoisotopic Molecular Weight

381.102827821

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-(propyldisulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CCCSSCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C13H23N3O6S2/c1-2-5-23-24-7-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h8-9H,2-7,14H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)

InChI Key

RGNVWSYKJVPEEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Cysteine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid
Fatty acyl
Fatty acid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Amino acid
Dialkyldisulfide
Secondary carboxylic acid amide
Organic disulfide
Carboxamide group
Amino acid or derivatives
Sulfenyl compound
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	0.16 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.91	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.8 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	92.19 m³·mol⁻¹	ChemAxon
Polarizability	38.78 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

HMDB0172079

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

75166534

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000152487)

MOL for CFc000152487 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000152487 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000152487 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000152487 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000152487 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000152487 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000152487 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000152487 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000152487 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000152487 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(propyldisulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)