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

• ChemBase ID: 197222
• Molecular Formular: C28H27NO7
• Molecular Mass: 489.51648
• Monoisotopic Mass: 489.17875221
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H27NO7/c1-16(2)24(29-28(32)34-15-18-8-6-5-7-9-18)27(31)35-23-13-12-21-20-11-10-19(33-4)14-22(20)26(30)36-25(21)17(23)3/h5-14,16,24H,15H2,1-4H3,(H,29,32)/t24-/m0/s1
• InChIKey: LKSPQLCXKHNFNY-DEOSSOPVSA-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}-3-methylbutanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164253132
• PubChem CID: 1750658

CALCULATED PROPERTIES

• Acid pKa: 12.91507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.583079
• LogD (pH = 7.4): 5.583078
• Log P: 5.583079
• Molar Refractivity: 132.1051 cm^3
• Polarizability: 52.515045 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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