3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid , CAS No.117291-17-5

CAS: 117291-17-5 Cat. No.: E1233027 Molecular Weight: 289.25 PubChem CID: 3749823

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C(F)(F)F
• IUPAC Name: 3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
• InChIKey: XYKUJXKRUCGXBX-UHFFFAOYSA-N
• INCHI: 1S/C13H14F3NO3/c1-2-8-3-5-9(6-4-8)10(7-11(18)19)17-12(20)13(14,15)16/h3-6,10H,2,7H2,1H3,(H,17,20)(H,18,19)
• Isomeric SMILES: CCC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C(F)(F)F
• PubChem CID: 3749823
• Molecular Weight: 289.25

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: Phenylpropanoic acids Benzene and substituted derivatives Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic 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: 289.250 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 289.093 Da
• Monoisotopic Mass: 289.093 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 349.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1