4-butyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 195646
• Molecular Formular: C25H35NO6
• Molecular Mass: 445.5485
• Monoisotopic Mass: 445.24643785
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)cc(c2)C
• InChI: InChI=1S/C25H35NO6/c1-8-9-10-17-14-21(27)30-19-12-16(4)13-20(22(17)19)31-23(28)18(11-15(2)3)26-24(29)32-25(5,6)7/h12-15,18H,8-11H2,1-7H3,(H,26,29)/t18-/m0/s1
• InChIKey: DMYOJOWLPWKKLJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 4-butyl-7-methyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164251556
• PubChem CID: 1799063

CALCULATED PROPERTIES

• Acid pKa: 13.175909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9279847
• LogD (pH = 7.4): 5.9279838
• Log P: 5.9279847
• Molar Refractivity: 122.2074 cm^3
• Polarizability: 47.747356 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