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

• ChemBase ID: 195390
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)CC)Cc1ccccc1
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO6/c1-6-21(27-25(30)33-26(3,4)5)24(29)31-18-12-13-19-16(2)20(23(28)32-22(19)15-18)14-17-10-8-7-9-11-17/h7-13,15,21H,6,14H2,1-5H3,(H,27,30)
• InChIKey: QGRNBFWBYQTAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251300
• PubChem CID: 4420917

CALCULATED PROPERTIES

• Acid pKa: 12.890315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3231926
• LogD (pH = 7.4): 5.323191
• Log P: 5.3231926
• Molar Refractivity: 123.2667 cm^3
• Polarizability: 48.200115 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