S-(2-nitrophenyl)-L-cysteine - ≥95% , CAS No.60115-45-9

CAS: 60115-45-9 Cat. No.: S695681 PubChem CID: 124713

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)[N+](=O)[O-])SCC(C(=O)O)N
• IUPAC Name: (2R)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
• InChIKey: NDZOOTLIHLSPMZ-LURJTMIESA-N
• INCHI: 1S/C9H10N2O4S/c10-6(9(12)13)5-16-8-4-2-1-3-7(8)11(14)15/h1-4,6H,5,10H2,(H,12,13)/t6-/m0/s1
• Isomeric SMILES: C1=CC=C(C(=C1)[N+](=O)[O-])SC[C@@H](C(=O)O)N
• Alternate CAS: 60115-45-9
• PubChem CID: 124713
• MeSH Entry Terms: S-o-nitrophenyl-L-cysteine;S-o-nitrophenyl-L-cysteine, (D)-isomer

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: L-alpha-amino acids Nitrobenzenes Thiophenol ethers Nitroaromatic compounds Alkylarylthioethers Amino acids Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic zwitterions Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: L-cysteine-s-conjugate - L-alpha-amino acid - Alpha-amino acid - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Thiophenol ether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Amino acid - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Thioether - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - 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: 242.250 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 242.036 Da
• Monoisotopic Mass: 242.036 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 269.000
• 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