ChemFOnt: Showing chemical card for S-(2,2-Dichloro-1-hydroxy)ethyl glutathione (CFc000040946)

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

CFc000040946

Molecule Identification

Common Name

S-(2,2-Dichloro-1-hydroxy)ethyl 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

Not Available

Chemical Formula

C₁₂H₁₉Cl₂N₃O₇S

Average Molecular Weight

420.266

Monoisotopic Molecular Weight

419.032076081

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t5-,6-,12?/m0/s1

InChI Key

RULDRNMMLPUXQI-LBHDVABESA-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
N-acyl-alpha amino acid or derivatives
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
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Fatty acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Chlorohydrin
Amino acid
Halohydrin
Sulfenyl compound
Carboxylic acid
Organochloride
Hydrocarbon derivative
Alkyl halide
Alkyl chloride
Primary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organohalogen compound
Amine
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

peptide (CHEBI:34958 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060506)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	90.48 m³·mol⁻¹	ChemAxon
Polarizability	38.87 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

HMDB0060506

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10128365

KEGG Compound ID

C14861

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954070

PDB ID

Not Available

ChEBI ID

34958

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for S-(2,2-Dichloro-1-hydroxy)ethyl glutathione (CFc000040946)

MOL for CFc000040946 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

3D MOL for CFc000040946 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

3D SDF for CFc000040946 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

3D-SDF for CFc000040946 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

PDB for CFc000040946 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

3D PDB for CFc000040946 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

SMILES for CFc000040946 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

INCHI for CFc000040946 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

Structure for CFc000040946 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

3D Structure for CFc000040946 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)