(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid

• ChemBase ID: 293765
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: N[C@@H](c1ccccc1)[C@@H](O)C(=O)O
• Canonical SMILES: N[C@H]([C@H](C(=O)O)O)c1ccccc1
• InChI: InChI=1S/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m0/s1
• InChIKey: RZARFIRJROUVLM-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid
• Synonyms: (2R,3S)-3-Phenylisoserine

Database IDs

• CAS Number: 136561-53-0
• PubChem SID: 180679296
• PubChem CID: 7020763

CALCULATED PROPERTIES

• Acid pKa: 3.3391342
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1063223
• LogD (pH = 7.4): -2.10913
• Log P: -2.1047745
• Molar Refractivity: 46.3238 cm^3
• Polarizability: 18.525484 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%