8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase ID: 196511
• Molecular Formular: C27H25NO7
• Molecular Mass: 475.4899
• Monoisotopic Mass: 475.16310215
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)C(c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H25NO7/c1-27(2,3)35-26(31)28-23(16-8-6-5-7-9-16)25(30)33-18-11-13-20-19-12-10-17(32-4)14-21(19)24(29)34-22(20)15-18/h5-15,23H,1-4H3,(H,28,31)
• InChIKey: PWFGOIZYGIGUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

Database IDs

• PubChem SID: 164252421
• PubChem CID: 4365965

CALCULATED PROPERTIES

• Acid pKa: 12.680496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.879314
• LogD (pH = 7.4): 4.879312
• Log P: 4.879314
• Molar Refractivity: 127.1253 cm^3
• Polarizability: 50.74957 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds