(S)-2-Amino-2-methyl-3-(4-(trifluoromethoxy)phenyl)propanoic acid - ≥98% , CAS No.1269926-90-0

CAS: 1269926-90-0 Cat. No.: S1333783 PubChem CID: 91811022

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(CC1=CC=C(C=C1)OC(F)(F)F)(C(=O)O)N
• IUPAC Name: (2S)-2-amino-2-methyl-3-[4-(trifluoromethoxy)phenyl]propanoic acid
• InChIKey: AYWWOOCNIXIIJO-JTQLQIEISA-N
• INCHI: 1S/C11H12F3NO3/c1-10(15,9(16)17)6-7-2-4-8(5-3-7)18-11(12,13)14/h2-5H,6,15H2,1H3,(H,16,17)/t10-/m0/s1
• Isomeric SMILES: C[C@](CC1=CC=C(C=C1)OC(F)(F)F)(C(=O)O)N
• PubChem CID: 91811022

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Amphetamines and derivatives D-alpha-amino acids Phenylpropanes Phenoxy compounds Phenol ethers Aralkylamines Trihalomethanes Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Monoalkylamines Organic oxides Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - D-alpha-amino acid - Phenylpropane - Phenoxy compound - Phenol ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organofluoride - Organohalogen compound - Organic nitrogen compound - Primary aliphatic amine - Alkyl halide - Hydrocarbon derivative - Carbonyl group - Alkyl fluoride - Organic oxide - Primary amine - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Halomethane - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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: 263.210 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 263.077 Da
• Monoisotopic Mass: 263.077 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 300.000
• 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