8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 198115
• Molecular Formular: C23H25NO7
• Molecular Mass: 427.4471
• Monoisotopic Mass: 427.16310215
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)OC(C)(C)C)CC)cc3)ccc(c2)OC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H25NO7/c1-6-18(24-22(27)31-23(2,3)4)21(26)29-14-8-10-16-15-9-7-13(28-5)11-17(15)20(25)30-19(16)12-14/h7-12,18H,6H2,1-5H3,(H,24,27)
• InChIKey: XHTZXTLSBTZFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl 2-[(tert-butoxycarbonyl)amino]butanoate

Database IDs

• PubChem SID: 164254025
• PubChem CID: 3740345

CALCULATED PROPERTIES

• Acid pKa: 12.820459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.034171
• LogD (pH = 7.4): 4.0341697
• Log P: 4.034171
• Molar Refractivity: 111.7853 cm^3
• Polarizability: 44.856888 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