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

• ChemBase ID: 280851
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: [C@@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)(C(=O)OC)O
• Canonical SMILES: COC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-11(12(17)13(18)20-4)10-8-6-5-7-9-10/h5-9,11-12,17H,1-4H3,(H,16,19)/t11-,12+/m0/s1
• InChIKey: NCALQERIBRYGOK-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 124605-42-1
• MDL Number: MFCD09037385
• PubChem SID: 180666382
• PubChem CID: 11140973

CALCULATED PROPERTIES

• Acid pKa: 12.000513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7966102
• LogD (pH = 7.4): 1.7965995
• Log P: 1.7966104
• Molar Refractivity: 75.9659 cm^3
• Polarizability: 30.228645 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%; 95+%