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

• ChemBase ID: 197448
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)cc(c2)C
• InChI: InChI=1S/C25H27NO6/c1-4-5-11-19-14-22(27)31-20-12-16(2)13-21(23(19)20)32-24(28)17(3)26-25(29)30-15-18-9-7-6-8-10-18/h6-10,12-14,17H,4-5,11,15H2,1-3H3,(H,26,29)/t17-/m0/s1
• InChIKey: ATDUYAJPCYXUEC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253358
• PubChem CID: 5571536

CALCULATED PROPERTIES

• Acid pKa: 13.019533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.344388
• LogD (pH = 7.4): 5.344387
• Log P: 5.344388
• Molar Refractivity: 119.3408 cm^3
• Polarizability: 46.285046 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