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

• ChemBase ID: 196166
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)CC)cc2)C)C
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-4-19(24-23(27)28-13-16-8-6-5-7-9-16)22(26)29-17-10-11-18-14(2)15(3)21(25)30-20(18)12-17/h5-12,19H,4,13H2,1-3H3,(H,24,27)
• InChIKey: AUTZNZHZQAMNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252076
• PubChem CID: 3492778

CALCULATED PROPERTIES

• Acid pKa: 12.864741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4153333
• LogD (pH = 7.4): 4.415332
• Log P: 4.4153333
• Molar Refractivity: 109.3777 cm^3
• Polarizability: 42.68372 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