(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid

• ChemBase ID: 797276
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)([C@H]([C@@H](Cc1ccccc1)N)O)O
• Canonical SMILES: N[C@@H]([C@@H](C(=O)O)O)Cc1ccccc1
• InChI: 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+/m1/s1
• InChIKey: LDSJMFGYNFIFRK-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid
• IUPAC Traditional name: (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid
• Synonyms: (2S,3R)-3-AMino-2-hydroxy-4-phenylbutyric acid

Database IDs

• CAS Number: 59554-14-2

CALCULATED PROPERTIES

• Acid pKa: 3.4698188
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8185456
• LogD (pH = 7.4): -1.8181704
• Log P: -1.8164518
• Molar Refractivity: 51.0788 cm^3
• Polarizability: 20.362719 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%