Acetaminophen cysteine - ≥95% , CAS No.64014-06-8

CAS: 64014-06-8 Cat. No.: A1022849 Formula: C₁₁H₁₄N₂O₃S Molecular Weight: 254.31 PubChem CID: 83997

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)SCC(C(=O)O)N

IUPAC Name

(2R)-3-(4-acetamidophenyl)sulfanyl-2-aminopropanoic acid

InChIKey

ZOZXXYPCOKGXOE-JTQLQIEISA-N

INCHI

1S/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)17-6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)SC[C@@H](C(=O)O)N

PubChem CID

83997

Molecular Weight

254.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Cysteine and derivatives
              • Level8 L-cysteine-S-conjugates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - Cysteine and derivatives
• Direct Parent: L-cysteine-S-conjugates
• Alternative Parents: Acetanilides L-alpha-amino acids N-acetylarylamines Thiophenol ethers Alkylarylthioethers Acetamides Secondary carboxylic acid amides Amino acids Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: L-cysteine-s-conjugate - L-alpha-amino acid - Alpha-amino acid - Acetanilide - N-acetylarylamine - Anilide - N-arylamide - Thiophenol ether - Aryl thioether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Sulfenyl compound - Thioether - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary amine - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as l-cysteine-s-conjugates. These are compounds containing L-cysteine where the thio-group is conjugated.
• External Descriptors: Not available

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: 254.310 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 254.073 Da
• Monoisotopic Mass: 254.073 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 278.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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