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

• ChemBase ID: 197199
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO6/c1-6-19(26-24(29)32-25(3,4)5)23(28)30-20-13-12-17-18(16-10-8-7-9-11-16)14-21(27)31-22(17)15(20)2/h7-14,19H,6H2,1-5H3,(H,26,29)
• InChIKey: FQQQCFFIDKOTJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253109
• PubChem CID: 4678908

CALCULATED PROPERTIES

• Acid pKa: 12.899599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.996495
• LogD (pH = 7.4): 4.9964933
• Log P: 4.996495
• Molar Refractivity: 128.5255 cm^3
• Polarizability: 46.28032 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds