4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 197455
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCCNC(=O)OC(C)(C)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)CCCNC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C23H31NO6/c1-6-7-9-16-14-20(26)29-18-13-15(2)12-17(21(16)18)28-19(25)10-8-11-24-22(27)30-23(3,4)5/h12-14H,6-11H2,1-5H3,(H,24,27)
• InChIKey: OHTVMERIFSDQGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253365
• PubChem CID: 1751134

CALCULATED PROPERTIES

• Acid pKa: 15.184195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.630784
• LogD (pH = 7.4): 4.630784
• Log P: 4.630784
• Molar Refractivity: 113.4943 cm^3
• Polarizability: 44.073788 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds