3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 196152
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)C(NC(=O)OC(C)(C)C)CC)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: CCC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO6/c1-7-20(28-26(31)34-27(4,5)6)25(30)33-22-14-16(2)13-21-23(22)17(3)19(24(29)32-21)15-18-11-9-8-10-12-18/h8-14,20H,7,15H2,1-6H3,(H,28,31)
• InChIKey: VLCLJXVQYVNGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl 2-[(tert-butoxycarbonyl)amino]butanoate

Database IDs

• PubChem SID: 164252062
• PubChem CID: 3819372

CALCULATED PROPERTIES

• Acid pKa: 13.043091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.8366137
• LogD (pH = 7.4): 5.836613
• Log P: 5.8366137
• Molar Refractivity: 128.3079 cm^3
• Polarizability: 49.9651 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