4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 198157
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25NO7/c1-14-19(30-21(27)13-25-23(28)32-24(2,3)4)11-10-17-18(12-20(26)31-22(14)17)15-6-8-16(29-5)9-7-15/h6-12H,13H2,1-5H3,(H,25,28)
• InChIKey: RMJBJXCBKMNCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

Database IDs

• PubChem SID: 164254067
• PubChem CID: 1752571

CALCULATED PROPERTIES

• Acid pKa: 12.871614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.747537
• LogD (pH = 7.4): 3.7475355
• Log P: 3.747537
• Molar Refractivity: 125.9708 cm^3
• Polarizability: 45.141304 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