(2S，3R)-3-AMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID - ≥98% , CAS No.76647-67-1

CAS: 76647-67-1 Cat. No.: A708480 Molecular Weight: 195.21 PubChem CID: 3059475

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• ALogP: -2

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C(C(=O)O)O)N
• IUPAC Name: (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
• InChIKey: LDSJMFGYNFIFRK-DTWKUNHWSA-N
• INCHI: 1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9+/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H]([C@H](C(=O)O)O)N
• PubChem CID: 3059475
• Molecular Weight: 195.21

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 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: Amphetamines and derivatives Hydroxy fatty acids Aralkylamines Amino fatty acids Monosaccharides Alpha hydroxy acids and derivatives Secondary alcohols Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Amphetamine or derivatives - Amino fatty acid - Hydroxy fatty acid - Aralkylamine - Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Monosaccharide - Benzenoid - Fatty acyl - Amino acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Amine - Carbonyl group - Organic oxide - Alcohol - Organooxygen compound - Primary amine - Organic oxygen compound - Hydrocarbon derivative - 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: 195.210 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 195.09 Da
• Monoisotopic Mass: 195.09 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 190.000
• 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