4-butyl-6-chloro-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 195541
• Molecular Formular: C24H32ClNO6
• Molecular Mass: 465.96698
• Monoisotopic Mass: 465.19181543
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C24H32ClNO6/c1-7-8-9-15-11-21(27)30-19-13-20(17(25)12-16(15)19)31-22(28)18(10-14(2)3)26-23(29)32-24(4,5)6/h11-14,18H,7-10H2,1-6H3,(H,26,29)/t18-/m0/s1
• InChIKey: HUIGGCFTROKXSX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-6-chloro-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 4-butyl-6-chloro-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164251451
• PubChem CID: 1749165

CALCULATED PROPERTIES

• Acid pKa: 12.380098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0186076
• LogD (pH = 7.4): 6.018604
• Log P: 6.0186076
• Molar Refractivity: 121.971 cm^3
• Polarizability: 47.90387 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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