3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase ID: 197047
• Molecular Formular: C30H29NO6
• Molecular Mass: 499.55436
• Monoisotopic Mass: 499.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C30H29NO6/c1-19-23-16-15-22(18-25(23)36-27(32)24(19)17-20-11-7-5-8-12-20)35-28(33)26(21-13-9-6-10-14-21)31-29(34)37-30(2,3)4/h5-16,18,26H,17H2,1-4H3,(H,31,34)
• InChIKey: CMRHGOXVDDNVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

Database IDs

• PubChem SID: 164252957
• PubChem CID: 3379143

CALCULATED PROPERTIES

• Acid pKa: 12.742147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1683354
• LogD (pH = 7.4): 6.1683335
• Log P: 6.1683354
• Molar Refractivity: 138.6067 cm^3
• Polarizability: 54.098324 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds