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

• ChemBase ID: 196093
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: o1c2cc(OC(=O)C(NC(=O)OCc3ccccc3)CC)ccc2ccc1=O
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H19NO6/c1-2-17(22-21(25)26-13-14-6-4-3-5-7-14)20(24)27-16-10-8-15-9-11-19(23)28-18(15)12-16/h3-12,17H,2,13H2,1H3,(H,22,25)
• InChIKey: URKPBLISFCMMMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252003
• PubChem CID: 3746589

CALCULATED PROPERTIES

• Acid pKa: 12.871103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7203882
• LogD (pH = 7.4): 3.720387
• Log P: 3.7203882
• Molar Refractivity: 100.7386 cm^3
• Polarizability: 39.013058 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