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

• ChemBase ID: 196999
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-4-18(24-23(27)28-13-16-8-6-5-7-9-16)22(26)29-19-11-10-17-14(2)12-20(25)30-21(17)15(19)3/h5-12,18H,4,13H2,1-3H3,(H,24,27)
• InChIKey: BUZRORRARWNAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252909
• PubChem CID: 3795832

CALCULATED PROPERTIES

• Acid pKa: 13.008836
• 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: 42.610737 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