4-butyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 196903
• Molecular Formular: C24H33NO6
• Molecular Mass: 431.52192
• Monoisotopic Mass: 431.23078778
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H33NO6/c1-8-9-10-16-13-19(26)30-21-15(4)18(12-11-17(16)21)29-22(27)20(14(2)3)25-23(28)31-24(5,6)7/h11-14,20H,8-10H2,1-7H3,(H,25,28)/t20-/m0/s1
• InChIKey: WLDZSRQOVLZRCO-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 4-butyl-8-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164252813
• PubChem CID: 1749892

CALCULATED PROPERTIES

• Acid pKa: 13.018006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.5613694
• LogD (pH = 7.4): 5.5613685
• Log P: 5.5613694
• Molar Refractivity: 117.5294 cm^3
• Polarizability: 45.91008 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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