(S)-3-Amino-4,4,4-trifluorobutanoic acid - ≥97% , CAS No.151871-99-7

CAS: 151871-99-7 Cat. No.: S1031888 PubChem CID: 1549686

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(C(C(F)(F)F)N)C(=O)O
• IUPAC Name: (3S)-3-amino-4,4,4-trifluorobutanoic acid
• InChIKey: XRXQOEWWPPJVII-REOHCLBHSA-N
• INCHI: 1S/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1
• Isomeric SMILES: C([C@@H](C(F)(F)F)N)C(=O)O
• PubChem CID: 1549686

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 Beta 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: Beta amino acids and derivatives
• Alternative Parents: Halogenated fatty acids Carboxylic acid salts Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organofluorides Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta amino acid or derivatives - Halogenated fatty acid - Fatty acid - Fatty acyl - Carboxylic acid salt - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organic salt - Organic zwitterion - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Primary aliphatic amine - Organic oxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Amine - Alkyl halide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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: 157.090 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 157.035 Da
• Monoisotopic Mass: 157.035 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• 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