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

• ChemBase ID: 195879
• Molecular Formular: C25H29NO7
• Molecular Mass: 455.50026
• Monoisotopic Mass: 455.19440227
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29NO7/c1-13(2)20(26-24(29)33-25(4,5)6)23(28)31-19-11-10-17-16-9-8-15(30-7)12-18(16)22(27)32-21(17)14(19)3/h8-13,20H,1-7H3,(H,26,29)/t20-/m0/s1
• InChIKey: WBOGNORRRVMTBD-FQEVSTJZSA-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}-3-methylbutanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164251789
• PubChem CID: 1799571

CALCULATED PROPERTIES

• Acid pKa: 12.944609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9125657
• LogD (pH = 7.4): 4.9125643
• Log P: 4.9125657
• Molar Refractivity: 121.2981 cm^3
• Polarizability: 48.458553 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