3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 195395
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C(NC(=O)OC(C)(C)C)CC)C)Cc1ccccc1
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO6/c1-7-21(28-26(31)34-27(4,5)6)25(30)32-22-14-13-19-16(2)20(15-18-11-9-8-10-12-18)24(29)33-23(19)17(22)3/h8-14,21H,7,15H2,1-6H3,(H,28,31)
• InChIKey: WVMWXKYKUXNMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]butanoate

Database IDs

• PubChem SID: 164251305
• PubChem CID: 3671561

CALCULATED PROPERTIES

• Acid pKa: 12.981603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.8366137
• LogD (pH = 7.4): 5.8366127
• Log P: 5.8366137
• Molar Refractivity: 128.3079 cm^3
• Polarizability: 49.96503 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