8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 198268
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)CCNC(=O)OC(C)(C)C)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H23NO7/c1-22(2,3)30-21(26)23-10-9-19(24)28-14-6-8-16-15-7-5-13(27-4)11-17(15)20(25)29-18(16)12-14/h5-8,11-12H,9-10H2,1-4H3,(H,23,26)
• InChIKey: YWUPIIKBXHYEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164254178
• PubChem CID: 1752803

CALCULATED PROPERTIES

• Acid pKa: 14.507299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1798975
• LogD (pH = 7.4): 3.1798973
• Log P: 3.1798975
• Molar Refractivity: 107.4668 cm^3
• Polarizability: 43.02011 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds