8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 197943
• Molecular Formular: C23H25NO7
• Molecular Mass: 427.4471
• Monoisotopic Mass: 427.16310215
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C23H25NO7/c1-12-18(29-20(25)13(2)24-22(27)31-23(3,4)5)10-9-16-15-8-7-14(28-6)11-17(15)21(26)30-19(12)16/h7-11,13H,1-6H3,(H,24,27)/t13-/m0/s1
• InChIKey: FJYCBMQZZZPIND-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164253853
• PubChem CID: 1801983

CALCULATED PROPERTIES

• Acid pKa: 12.869972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.02507
• LogD (pH = 7.4): 4.025069
• Log P: 4.02507
• Molar Refractivity: 112.3025 cm^3
• Polarizability: 44.78315 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds