7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 196732
• Molecular Formular: C24H33NO6
• Molecular Mass: 431.52192
• Monoisotopic Mass: 431.23078778
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCCCCNC(=O)OC(C)(C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)CCCCCNC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C24H33NO6/c1-6-10-17-15-21(27)30-19-14-16(2)13-18(22(17)19)29-20(26)11-8-7-9-12-25-23(28)31-24(3,4)5/h13-15H,6-12H2,1-5H3,(H,25,28)
• InChIKey: OXVVTEDWDFCUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 7-methyl-2-oxo-4-propylchromen-5-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164252642
• PubChem CID: 3831326

CALCULATED PROPERTIES

• Acid pKa: 15.227308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0753527
• LogD (pH = 7.4): 5.0753527
• Log P: 5.0753527
• Molar Refractivity: 118.0953 cm^3
• Polarizability: 45.9103 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds