S-(4-Nitrophenyl)-L-cysteine - ≥98%(HPLC) , CAS No.55288-30-7

CAS: 55288-30-7 Cat. No.: S161427 Molecular Weight: 242.25 PubChem CID: 15298820

GRADE & PURITY ≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504767814
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767814
• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])SCC(C(=O)O)N
• IUPAC Name: (2R)-2-amino-3-(4-nitrophenyl)sulfanylpropanoic acid
• InChIKey: WXMIOWSCOYJQOT-QMMMGPOBSA-N
• INCHI: 1S/C9H10N2O4S/c10-8(9(12)13)5-16-7-3-1-6(2-4-7)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])SC[C@@H](C(=O)O)N
• PubChem CID: 15298820
• Molecular Weight: 242.25
• Reaxy-Rn: 2563403

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 Carboxylic acids Monocarboxylic acids and derivatives Monoalkylamines Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: L-cysteine-s-conjugate - Alpha-amino acid - L-alpha-amino acid - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Thiophenol ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Amino acid - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid - Sulfenyl compound - Monocarboxylic acid or derivatives - Thioether - Organic oxoazanium - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary amine - Organic oxide - Organic nitrogen compound - Amine - Primary aliphatic amine - Organic zwitterion - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - 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

• Specific Rotation[α]: 58° (C=1.25,1mol/L HCl)
• 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: 261.000
• 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