4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 196008
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCNC(=O)OC(C)(C)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)CCNC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C22H29NO6/c1-6-7-8-15-13-19(25)28-17-12-14(2)11-16(20(15)17)27-18(24)9-10-23-21(26)29-22(3,4)5/h11-13H,6-10H2,1-5H3,(H,23,26)
• InChIKey: SOQLBZSCUARBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-butyl-7-methyl-2-oxochromen-5-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164251918
• PubChem CID: 1799864

CALCULATED PROPERTIES

• Acid pKa: 14.660712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.342123
• LogD (pH = 7.4): 4.342123
• Log P: 4.342123
• Molar Refractivity: 108.7393 cm^3
• Polarizability: 42.238052 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds