S-(1,2-dichlorovinyl)glutathione - ≥95% , CAS No.96614-59-4

CAS: 96614-59-4 Cat. No.: S970160 Molecular Weight: 402.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(CC(=O)N[C@@H](CS/C(=C\Cl)/Cl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• InChIKey: IXARYIJEQUJTIZ-KWRIXSAHSA-N
• INCHI: 1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3-/t6-,7-/m0/s1
• Molecular Weight: 402.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Gamma-glutamyl peptides Glutamine and derivatives N-acyl-alpha amino acids Alpha amino acid amides Cysteine and derivatives L-alpha-amino acids Halogenated fatty acids N-acyl amines Dicarboxylic acids and derivatives Secondary carboxylic acid amides Amino acids Vinyl chlorides Sulfenyl compounds Carboxylic acids Chloroalkenes Hydrocarbon derivatives Monoalkylamines Organic oxides Carbonyl compounds Organochlorides Organopnictogen compounds
• Molecular Framework: Aliphatic acyclic compounds
• 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 - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Amino acid or derivatives - Carboxamide group - Amino acid - Secondary carboxylic acid amide - Vinyl chloride - Haloalkene - Sulfenyl compound - Chloroalkene - Carboxylic acid - Vinyl halide - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organohalogen compound - Carbonyl group - Organochloride - Amine - Organic oxide - Organooxygen compound - Organosulfur compound - Primary amine - Aliphatic acyclic compound
• Description: This compound 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.
• External Descriptors: peptide

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 402.300 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 401.022 Da
• Monoisotopic Mass: 401.022 Da
• Topological Polar Surface Area: 184.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 517.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1