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

• ChemBase ID: 196109
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CCCNC(=O)OC(C)(C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO6/c1-17-20-13-14-22(32-23(29)12-9-15-28-26(31)34-27(3,4)5)18(2)24(20)33-25(30)21(17)16-19-10-7-6-8-11-19/h6-8,10-11,13-14H,9,12,15-16H2,1-5H3,(H,28,31)
• InChIKey: VGRPAVDOIDATJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252019
• PubChem CID: 1800103

CALCULATED PROPERTIES

• Acid pKa: 15.106452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2710013
• LogD (pH = 7.4): 5.2710013
• Log P: 5.2710013
• Molar Refractivity: 128.7444 cm^3
• Polarizability: 49.965202 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds