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

• ChemBase ID: 198319
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCNC(=O)OC(C)(C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6/c1-5-6-7-14-12-19(24)27-17-13-15(8-9-16(14)17)26-18(23)10-11-22-20(25)28-21(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,22,25)
• InChIKey: LBXMSTFKIHFPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254229
• PubChem CID: 1802086

CALCULATED PROPERTIES

• Acid pKa: 14.392703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8287015
• LogD (pH = 7.4): 3.8287015
• Log P: 3.8287015
• Molar Refractivity: 103.6981 cm^3
• Polarizability: 40.475815 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