(S)-4-Amino-5,5,5-trifluoropentanoic acid - ≥95% , CAS No.1287373-66-3

CAS: 1287373-66-3 Cat. No.: S1228728 Molecular Weight: 171.12

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(CC(=O)O)[C@@H](C(F)(F)F)N
• IUPAC Name: (4S)-4-amino-5,5,5-trifluoropentanoic acid
• InChIKey: FMHFLFRQGOQLBU-VKHMYHEASA-N
• INCHI: 1S/C5H8F3NO2/c6-5(7,8)3(9)1-2-4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1
• Molecular Weight: 171.12

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 Gamma amino acids 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
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Halogenated fatty acids Quaternary ammonium salts Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma amino acid or derivatives - Halogenated fatty acid - Fatty acyl - Fatty acid - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Alkyl halide - Organic zwitterion - Organic salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma 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: 171.120 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 171.051 Da
• Monoisotopic Mass: 171.051 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 145.000
• 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