(2S,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoic acid - ≥98% , CAS No.959579-83-0

CAS: 959579-83-0 Cat. No.: S1000376 Peso molecular: 199.180

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)[C@@H]([C@@H](C(=O)O)O)N)F
• IUPAC Name: (2S,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoic acid
• InChIKey: UVPUCKXUPWNMOE-YUMQZZPRSA-N
• INCHI: 1S/C9H10FNO3/c10-6-4-2-1-3-5(6)7(11)8(12)9(13)14/h1-4,7-8,12H,11H2,(H,13,14)/t7-,8-/m0/s1
• Peso molecular: 199.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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 Aralkylamines Fluorobenzenes Alpha hydroxy acids and derivatives Monosaccharides Aryl fluorides Secondary alcohols Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Monoalkylamines Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - Fluorobenzene - Halobenzene - Aralkylamine - Alpha-hydroxy acid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydroxy acid - Monosaccharide - Benzenoid - Amino acid - Secondary alcohol - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Amine - Primary aliphatic amine - Alcohol - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organic oxide - Primary amine - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 199.180 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 199.064 Da
• Monoisotopic Mass: 199.064 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 212.000
• 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