benzyl 2-(benzyloxy)-5-{[(tert-butoxy)carbonyl]amino}benzoate

• ChemBase ID: 161457
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c1cc(c(cc1NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)C(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C26H27NO5/c1-26(2,3)32-25(29)27-21-14-15-23(30-17-19-10-6-4-7-11-19)22(16-21)24(28)31-18-20-12-8-5-9-13-20/h4-16H,17-18H2,1-3H3,(H,27,29)
• InChIKey: DAZFYKGBHMONBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(benzyloxy)-5-{[(tert-butoxy)carbonyl]amino}benzoate
• IUPAC Traditional name: benzyl 2-(benzyloxy)-5-[(tert-butoxycarbonyl)amino]benzoate
• Synonyms: 5-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-(phenylmethoxy)-benzoic Acid Phenylmethyl Ester; 2-O-Benzyl-5-(N-tert-butyloxycarbonyl)aminosalicylic Acid Benzyl Ester

Database IDs

• CAS Number: 135345-41-4
• PubChem SID: 162255592
• PubChem CID: 53750825

CALCULATED PROPERTIES

• Acid pKa: 13.08534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.178959
• LogD (pH = 7.4): 6.178958
• Log P: 6.178959
• Molar Refractivity: 124.0639 cm^3
• Polarizability: 47.53921 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Needles