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

• ChemBase ID: 71382
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: [C@@H](C(=O)O)(C(Cc1ccccc1)N)O
• Canonical SMILES: NC([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-/m0/s1
• InChIKey: LDSJMFGYNFIFRK-GKAPJAKFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62023-62-5
• MDL Number: MFCD03788072
• PubChem SID: 162036972
• PubChem CID: 58788554

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

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%