2-oxo-4-phenyl-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 197282
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)CCNC(=O)OC(C)(C)C)cc2)c1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H23NO6/c1-23(2,3)30-22(27)24-12-11-20(25)28-16-9-10-17-18(15-7-5-4-6-8-15)14-21(26)29-19(17)13-16/h4-10,13-14H,11-12H2,1-3H3,(H,24,27)
• InChIKey: LJMPCKWHNRCDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 2-oxo-4-phenylchromen-7-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164253192
• PubChem CID: 1750801

CALCULATED PROPERTIES

• Acid pKa: 14.38931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6287994
• LogD (pH = 7.4): 3.6287994
• Log P: 3.6287994
• Molar Refractivity: 119.1658 cm^3
• Polarizability: 42.67931 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