ethyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 86872
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: N(C(=O)OC(C)(C)C)[C@@H](C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO4/c1-5-20-14(18)13(11-12-9-7-6-8-10-12)17-15(19)21-16(2,3)4/h6-10,13H,5,11H2,1-4H3,(H,17,19)/t13-/m1/s1
• InChIKey: XICJPCJVGUIDED-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: ethyl (2R)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate
• Synonyms: ethyl 2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• MDL Number: MFCD01314521
• PubChem SID: 162073988
• PubChem CID: 13819293

CALCULATED PROPERTIES

• Acid pKa: 13.546992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0724144
• LogD (pH = 7.4): 3.0724142
• Log P: 3.0724144
• Molar Refractivity: 79.507 cm^3
• Polarizability: 31.418606 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true