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

• ChemBase ID: 197651
• Molecular Formular: C27H31NO7
• Molecular Mass: 481.53754
• Monoisotopic Mass: 481.21005234
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)CCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO7/c1-7-8-21(28-26(31)35-27(3,4)5)25(30)33-22-14-13-19-20(15-23(29)34-24(19)16(22)2)17-9-11-18(32-6)12-10-17/h9-15,21H,7-8H2,1-6H3,(H,28,31)
• InChIKey: GIARPTIUGIJZTK-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}pentanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]pentanoate

Database IDs

• PubChem SID: 164253561
• PubChem CID: 3834606

CALCULATED PROPERTIES

• Acid pKa: 12.945383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.283392
• LogD (pH = 7.4): 5.283391
• Log P: 5.283392
• Molar Refractivity: 139.5897 cm^3
• Polarizability: 50.648647 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds