3-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 235194
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: C(=O)(NC(CC(=O)O)c1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)CC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C17H17NO4/c19-16(20)11-15(14-9-5-2-6-10-14)18-17(21)22-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,21)(H,19,20)
• InChIKey: POJLWVWXBAHGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: 3-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoic acid
• Synonyms: 3-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD03109892
• PubChem SID: 164291104
• PubChem CID: 304273

CALCULATED PROPERTIES

• Acid pKa: 4.215403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7322695
• LogD (pH = 7.4): 0.013471263
• Log P: 3.0363882
• Molar Refractivity: 80.6656 cm^3
• Polarizability: 31.541622 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.962

Product Information

• Purity: 95%