methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase ID: 814477
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: O(C(=O)[C@@H](c1ccccc1)NC(=O)OCc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H](c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C17H17NO4/c1-21-16(19)15(14-10-6-3-7-11-14)18-17(20)22-12-13-8-4-2-5-9-13/h2-11,15H,12H2,1H3,(H,18,20)/t15-/m1/s1
• InChIKey: XLCNUVWZZAARLI-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC Traditional name: methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• Synonyms: (R)-methyl 2-(benzyloxycarbonylamino)-2-phenylacetate

Database IDs

• CAS Number: 147780-60-7

CALCULATED PROPERTIES

• Acid pKa: 13.14817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0974588
• LogD (pH = 7.4): 3.0974581
• Log P: 3.0974588
• Molar Refractivity: 80.8104 cm^3
• Polarizability: 31.790983 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%