(S)-2-Amino-4-((trifluoromethyl)thio)butanoic acid - ≥97% , CAS No.764-52-3

CAS: 764-52-3 Cat. No.: A691088 PubChem CID: 165196

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(CSC(F)(F)F)C(C(=O)O)N
• IUPAC Name: (2S)-2-amino-4-(trifluoromethylsulfanyl)butanoic acid
• InChIKey: YLJLTSVBCXYTQK-VKHMYHEASA-N
• INCHI: 1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1
• Isomeric SMILES: C(CSC(F)(F)F)[C@@H](C(=O)O)N
• Alternate CAS: 4220-05-7,764-52-3
• PubChem CID: 165196
• MeSH Entry Terms: S-trifluoromethyl-L-homocysteine;trifluoromethionine;trifluoromethionine, (L)-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 Alpha amino acids
              • Level8 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 - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Thia fatty acids Halogenated fatty acids Trihalomethanes Amino acids Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: L-alpha-amino acid - Halogenated fatty acid - Thia fatty acid - Fatty acyl - Fatty acid - Amino acid - Trihalomethane - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• External Descriptors: organofluorine compound - non-proteinogenic L-alpha-amino acid - L-methionine derivative

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: 203.190 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 203.023 Da
• Monoisotopic Mass: 203.023 Da
• Topological Polar Surface Area: 88.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 161.000
• 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