N-Monoacetylcystine - ≥95% , CAS No.25779-79-7

CAS: 25779-79-7 Cat. No.: N1012433 Molecular Weight: 282.34 PubChem CID: 12049111

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC(CSSCC(C(=O)O)N)C(=O)O
• IUPAC Name: (2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid
• InChIKey: ZLCOWUKVVFVVKA-WDSKDSINSA-N
• INCHI: 1S/C8H14N2O5S2/c1-4(11)10-6(8(14)15)3-17-16-2-5(9)7(12)13/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t5-,6-/m0/s1
• Isomeric SMILES: CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)O
• PubChem CID: 12049111
• Molecular Weight: 282.34

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: N-acyl-L-alpha-amino acids L-alpha-amino acids Dicarboxylic acids and derivatives Acetamides Secondary carboxylic acid amides Dialkyldisulfides Amino acids Sulfenyl compounds Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-alpha-amino acid - L-cysteine-s-conjugate - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid - L-alpha-amino acid - Dicarboxylic acid or derivatives - Acetamide - Carboxamide group - Organic disulfide - Secondary carboxylic acid amide - Amino acid - Dialkyldisulfide - Carboxylic acid - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Primary aliphatic amine - Primary amine - Amine - Carbonyl group - Hydrocarbon derivative - Aliphatic acyclic 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: 282.300 g/mol
• XLogP3: -3.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 282.034 Da
• Monoisotopic Mass: 282.034 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 300.000
• 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