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

• ChemBase ID: 197521
• Molecular Formular: C26H23NO7
• Molecular Mass: 461.46332
• Monoisotopic Mass: 461.14745208
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C26H23NO7/c1-15-22(33-24(28)16(2)27-26(30)32-14-17-7-5-4-6-8-17)12-11-20-19-10-9-18(31-3)13-21(19)25(29)34-23(15)20/h4-13,16H,14H2,1-3H3,(H,27,30)/t16-/m0/s1
• InChIKey: XHFPIVPCABDRMP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253431
• PubChem CID: 5571556

CALCULATED PROPERTIES

• Acid pKa: 12.8491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.695584
• LogD (pH = 7.4): 4.6955824
• Log P: 4.695584
• Molar Refractivity: 123.1095 cm^3
• Polarizability: 48.835644 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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