3-(Glutathion-S-yl)acetaminophen - ≥95% , CAS No.64889-81-2

CAS: 64889-81-2 Cat. No.: G1032632 Molecular Weight: 456.500

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
• IUPAC Name: (2S)-5-[[(2R)-3-(5-acetamido-2-hydroxyphenyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
• InChIKey: VFNAXGMNFCUWCI-RYUDHWBXSA-N
• INCHI: 1S/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/t11-,12-/m0/s1
• Molecular Weight: 456.500

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 Acetanilides L-alpha-amino acids N-acetylarylamines Thiophenol ethers 1-hydroxy-2-unsubstituted benzenoids Alkylarylthioethers N-acyl amines Dicarboxylic acids and derivatives Acetamides Amino acids Secondary carboxylic acid amides Sulfenyl compounds Carboxylic acids Carbonyl compounds Organic oxides Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-oligopeptide - Gamma-glutamyl alpha peptide - 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 or derivatives - Alpha-amino acid - L-alpha-amino acid - Acetanilide - N-substituted-alpha-amino acid - Anilide - N-acetylarylamine - N-arylamide - Aryl thioether - Thiophenol ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkylarylthioether - N-acyl-amine - Fatty amide - Dicarboxylic acid or derivatives - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Amino acid - Amino acid or derivatives - Sulfenyl compound - Thioether - Carboxylic acid - Organosulfur compound - Organopnictogen compound - Primary amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Aromatic homomonocyclic 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: glutathione derivative

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: 456.500 g/mol
• XLogP3: -3.800
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 456.131 Da
• Monoisotopic Mass: 456.131 Da
• Topological Polar Surface Area: 233.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 677.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1