2-[2-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]benzoic acid

• ChemBase ID: 294091
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: O=C(c1ccccc1c1ccccc1CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccccc1c1ccccc1C(=O)O
• InChI: InChI=1S/C19H21NO4/c1-19(2,3)24-18(23)20-12-13-8-4-5-9-14(13)15-10-6-7-11-16(15)17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: PEWJDQQVFVOSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]benzoic acid
• IUPAC Traditional name: 2-(2-{[(tert-butoxycarbonyl)amino]methyl}phenyl)benzoic acid
• Synonyms: 2'-(((tert-Butoxycarbonyl)amino)methyl)-[1,1'-biphenyl]-2-carboxylic acid

Database IDs

• CAS Number: 158066-11-6
• PubChem SID: 180679622
• PubChem CID: 17040105

CALCULATED PROPERTIES

• Acid pKa: 3.6660218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0642915
• LogD (pH = 7.4): 0.57707536
• Log P: 3.8959198
• Molar Refractivity: 91.7968 cm^3
• Polarizability: 36.545837 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%