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

• ChemBase ID: 197526
• Molecular Formular: C21H21NO7
• Molecular Mass: 399.39394
• Monoisotopic Mass: 399.13180202
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)CNC(=O)OC(C)(C)C)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H21NO7/c1-21(2,3)29-20(25)22-11-18(23)27-13-6-8-15-14-7-5-12(26-4)9-16(14)19(24)28-17(15)10-13/h5-10H,11H2,1-4H3,(H,22,25)
• InChIKey: BTNHLIBKVJESCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253436
• PubChem CID: 1751262

CALCULATED PROPERTIES

• Acid pKa: 12.790177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9428847
• LogD (pH = 7.4): 2.942883
• Log P: 2.9428847
• Molar Refractivity: 102.7674 cm^3
• Polarizability: 41.183903 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds