(S)-4-Amino-3-(4-fluorophenyl)butanoic acid , CAS No.747371-90-0

CAS: 747371-90-0 Cat. No.: S1330978 Molecular Weight: 197.21

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1[C@H](CC(=O)O)CN)F
• IUPAC Name: (3S)-4-amino-3-(4-fluorophenyl)butanoic acid
• InChIKey: QWHXHLDNSXLAPX-MRVPVSSYSA-N
• INCHI: 1S/C10H12FNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1
• Molecular Weight: 197.21

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: Phenylpropanoic acids Fluorobenzenes Aralkylamines Amino fatty acids Aryl fluorides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gamma amino acid or derivatives - 3-phenylpropanoic-acid - Amino fatty acid - Fluorobenzene - Aralkylamine - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Organic nitrogen compound - Primary aliphatic amine - Organooxygen compound - Primary amine - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic 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: 197.210 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 197.085 Da
• Monoisotopic Mass: 197.085 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 191.000
• 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