2-(3-{[(tert-butoxy)carbonyl]amino}phenyl)benzoic acid

• ChemBase ID: 290250
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: O=C(c1ccccc1c1cccc(NC(=O)OC(C)(C)C)c1)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H19NO4/c1-18(2,3)23-17(22)19-13-8-6-7-12(11-13)14-9-4-5-10-15(14)16(20)21/h4-11H,1-3H3,(H,19,22)(H,20,21)
• InChIKey: KHXCCLSJKVUBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(tert-butoxy)carbonyl]amino}phenyl)benzoic acid
• IUPAC Traditional name: 2-{3-[(tert-butoxycarbonyl)amino]phenyl}benzoic acid
• Synonyms: 3'-((tert-Butoxycarbonyl)amino)-[1,1'-biphenyl]-2-carboxylic acid

Database IDs

• CAS Number: 927801-48-7
• PubChem SID: 180675781
• PubChem CID: 53218484

CALCULATED PROPERTIES

• Acid pKa: 3.6742587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3653424
• LogD (pH = 7.4): 0.8733528
• Log P: 4.1890154
• Molar Refractivity: 88.7426 cm^3
• Polarizability: 34.692093 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%