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

• ChemBase ID: 196931
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)CC)C)C
• Canonical SMILES: CCC(C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-4-17(24-23(27)28-13-16-8-6-5-7-9-16)22(26)30-19-11-14(2)10-18-21(19)15(3)12-20(25)29-18/h5-12,17H,4,13H2,1-3H3,(H,24,27)
• InChIKey: PAPSFGYOOQVDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252841
• PubChem CID: 5093978

CALCULATED PROPERTIES

• Acid pKa: 13.009202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.533204
• LogD (pH = 7.4): 4.533203
• Log P: 4.533204
• Molar Refractivity: 110.0618 cm^3
• Polarizability: 42.610794 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds