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

• ChemBase ID: 197637
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)CCNC(=O)OC(C)(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6/c1-6-7-14-12-18(24)27-19-13(2)16(9-8-15(14)19)26-17(23)10-11-22-20(25)28-21(3,4)5/h8-9,12H,6-7,10-11H2,1-5H3,(H,22,25)
• InChIKey: VHMKFVXIIBRFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164253547
• PubChem CID: 1751604

CALCULATED PROPERTIES

• Acid pKa: 14.497132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8975542
• LogD (pH = 7.4): 3.8975542
• Log P: 3.8975542
• Molar Refractivity: 104.1383 cm^3
• Polarizability: 40.40314 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds