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

• ChemBase ID: 196638
• Molecular Formular: C26H31NO7
• Molecular Mass: 469.52684
• Monoisotopic Mass: 469.21005234
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C26H31NO7/c1-14(2)12-20(27-25(30)34-26(4,5)6)24(29)32-21-11-10-18-17-9-8-16(31-7)13-19(17)23(28)33-22(18)15(21)3/h8-11,13-14,20H,12H2,1-7H3,(H,27,30)/t20-/m0/s1
• InChIKey: LGMFVLAHOWHQGX-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}-4-methylpentanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164252548
• PubChem CID: 1749309

CALCULATED PROPERTIES

• Acid pKa: 13.011198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2791805
• LogD (pH = 7.4): 5.2791796
• Log P: 5.2791805
• Molar Refractivity: 125.9761 cm^3
• Polarizability: 50.297157 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