(2R)-2-amino-3-(trifluoromethylsulfanyl)propanoic acid , CAS No.144334-57-6

CAS: 144334-57-6 Cat. No.: R984660 Molecular Weight: 189.160

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C([C@@H](C(=O)O)N)SC(F)(F)F
• IUPAC Name: (2R)-2-amino-3-(trifluoromethylsulfanyl)propanoic acid
• InChIKey: KQKODVYODWEMMF-REOHCLBHSA-N
• INCHI: 1S/C4H6F3NO2S/c5-4(6,7)11-1-2(8)3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1
• Molecular Weight: 189.160

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

• 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
• Direct Parent: Cysteine and derivatives
• Alternative Parents: L-alpha-amino acids Trihalomethanes Amino acids Carboxylic acid salts Sulfenyl compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Monoalkylamines Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organofluorides Carbonyl compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Cysteine or derivatives - Alpha-amino acid - L-alpha-amino acid - Carboxylic acid salt - Amino acid - Trihalomethane - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Alkyl fluoride - Organic salt - Organic zwitterion - Hydrocarbon derivative - Halomethane - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as cysteine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 189.160 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 189.007 Da
• Monoisotopic Mass: 189.007 Da
• Topological Polar Surface Area: 88.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• 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