N-Acetyl-S-(4-bromophenyl)cysteine - ≥98% , CAS No.3343-66-6

CAS: 3343-66-6 Cat. No.: N949934 Molecular Weight: 318.190

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)N[C@@H](CSC1=CC=C(C=C1)Br)C(=O)O
• IUPAC Name: (2R)-2-acetamido-3-(4-bromophenyl)sulfanylpropanoic acid
• InChIKey: FZPBUFAQZNZYPA-JTQLQIEISA-N
• INCHI: 1S/C11H12BrNO3S/c1-7(14)13-10(11(15)16)6-17-9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
• Molecular Weight: 318.190

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 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids
                • Level9 N-acyl-L-alpha-amino acids

• 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 - N-acyl-alpha amino acids and derivatives - N-acyl-alpha amino acids
• Direct Parent: N-acyl-L-alpha-amino acids
• Alternative Parents: Cysteine and derivatives Thiophenol ethers Bromobenzenes Alkylarylthioethers Acetamides Thioenol ethers Vinyl bromides Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Bromoalkenes Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-l-alpha-amino acid - Cysteine or derivatives - Aryl thioether - Thiophenol ether - Alkylarylthioether - Halobenzene - Bromobenzene - Benzenoid - Monocyclic benzene moiety - Acetamide - Thioenolether - Carboxamide group - Bromoalkene - Haloalkene - Sulfenyl compound - Vinyl halide - Vinyl bromide - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
• 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: 318.190 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 316.972 Da
• Monoisotopic Mass: 316.972 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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