(4S)-4-(4-Trifluoromethyl-benzyl)-L-glutamic acid - ≥95% , CAS No.207508-60-9

CAS: 207508-60-9 Cat. No.: S1052357 PubChem CID: 10063671

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CC(CC(C(=O)O)N)C(=O)O)C(F)(F)F
• IUPAC Name: (2S,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
• InChIKey: DGVMWWMTSDUMAQ-WPRPVWTQSA-N
• INCHI: 1S/C13H14F3NO4/c14-13(15,16)9-3-1-7(2-4-9)5-8(11(18)19)6-10(17)12(20)21/h1-4,8,10H,5-6,17H2,(H,18,19)(H,20,21)/t8-,10-/m0/s1
• Isomeric SMILES: C1=CC(=CC=C1C[C@@H](C[C@@H](C(=O)O)N)C(=O)O)C(F)(F)F
• Alternate CAS: 207508-60-9
• PubChem CID: 10063671

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Phenylpropanoic acids Trifluoromethylbenzenes L-alpha-amino acids Medium-chain fatty acids Amino fatty acids Aralkylamines Branched fatty acids Halogenated fatty acids Dicarboxylic acids and derivatives Amino acids Carboxylic acids Carbonyl compounds Alkyl fluorides Hydrocarbon derivatives Organofluorides Organic oxides Monoalkylamines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - 3-phenylpropanoic-acid - Alpha-amino acid - Alpha-amino acid or derivatives - Trifluoromethylbenzene - L-alpha-amino acid - Medium-chain fatty acid - Amino fatty acid - Branched fatty acid - Halogenated fatty acid - Aralkylamine - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Primary amine - Primary aliphatic amine - Hydrocarbon derivative - Alkyl fluoride - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Organic oxide - Organooxygen compound - Amine - Organic oxygen compound - Alkyl halide - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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: 305.250 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 305.087 Da
• Monoisotopic Mass: 305.087 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 378.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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