4-({[(benzyloxy)carbonyl]amino}methyl)benzoic acid

• ChemBase ID: 269278
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: C(=O)(NCc1ccc(C(=O)O)cc1)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H15NO4/c18-15(19)14-8-6-12(7-9-14)10-17-16(20)21-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,20)(H,18,19)
• InChIKey: QWHYEFZPTSTTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(benzyloxy)carbonyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 4-({[(benzyloxy)carbonyl]amino}methyl)benzoic acid
• Synonyms: 4-({[(benzyloxy)carbonyl]amino}methyl)benzoic acid

Database IDs

• MDL Number: MFCD02094410
• PubChem SID: 164325188
• PubChem CID: 1479997

CALCULATED PROPERTIES

• Acid pKa: 4.065221
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4722341
• LogD (pH = 7.4): -0.20126699
• Log P: 2.919208
• Molar Refractivity: 77.4676 cm^3
• Polarizability: 29.674889 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%