(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoic acid

• ChemBase ID: 293551
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: O[C@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O[C@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-10(11(16)12(17)18)9-7-5-4-6-8-9/h4-8,10-11,16H,1-3H3,(H,15,19)(H,17,18)/t10-,11+/m0/s1
• InChIKey: ZVAFCKLQJCZGAP-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: (2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoic acid
• Synonyms: (2R,3S)-N-Boc-3-Phenylisoserine

Database IDs

• CAS Number: 145514-62-1
• PubChem SID: 180679082
• PubChem CID: 7010687

CALCULATED PROPERTIES

• Acid pKa: 3.9034443
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.048340775
• LogD (pH = 7.4): -1.5610925
• Log P: 1.6507163
• Molar Refractivity: 71.1968 cm^3
• Polarizability: 28.154121 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%