ChemFOnt: Showing chemical card for S-(2-Chloroacetyl)glutathione (CFc000040945)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:41 UTC

Chemfont ID

CFc000040945

Molecule Identification

Common Name

S-(2-Chloroacetyl)glutathione

Definition

This compound belongs to the family of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CLCH2COSG	HMDB
2-Chloroacetylglutathione	HMDB

Chemical Formula

C₁₂H₁₈ClN₃O₇S

Average Molecular Weight

383.805

Monoisotopic Molecular Weight

383.055398342

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-chloroacetyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

Clch2COSG

CAS Registry Number

113668-38-5

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(CSC(=O)CCl)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/t6-,7-/m0/s1

InChI Key

QJDRMMRBPVHMAD-BQBZGAKWSA-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
S-acylglutathione
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Halogenated fatty acid
N-acyl-amine
Fatty acyl
Fatty acid
Fatty amide
Dicarboxylic acid or derivatives
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Thiocarboxylic acid ester
Carbothioic s-ester
Carboxamide group
Sulfenyl compound
Carboxylic acid
Thiocarboxylic acid or derivatives
Organohalogen compound
Primary aliphatic amine
Organooxygen compound
Organosulfur compound
Primary amine
Alkyl halide
Alkyl chloride
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organochloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

peptide (CHEBI:34959 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060505)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.9	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.87 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	84.38 m³·mol⁻¹	ChemAxon
Polarizability	35.59 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

HMDB0060505

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

143757

KEGG Compound ID

C14864

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163913

PDB ID

Not Available

ChEBI ID

34959

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for S-(2-Chloroacetyl)glutathione (CFc000040945)

MOL for CFc000040945 (S-(2-Chloroacetyl)glutathione)

3D MOL for CFc000040945 (S-(2-Chloroacetyl)glutathione)

3D SDF for CFc000040945 (S-(2-Chloroacetyl)glutathione)

3D-SDF for CFc000040945 (S-(2-Chloroacetyl)glutathione)

PDB for CFc000040945 (S-(2-Chloroacetyl)glutathione)

3D PDB for CFc000040945 (S-(2-Chloroacetyl)glutathione)

SMILES for CFc000040945 (S-(2-Chloroacetyl)glutathione)

INCHI for CFc000040945 (S-(2-Chloroacetyl)glutathione)

Structure for CFc000040945 (S-(2-Chloroacetyl)glutathione)

3D Structure for CFc000040945 (S-(2-Chloroacetyl)glutathione)