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

• ChemBase ID: 196042
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)C(NC(=O)OC(C)(C)C)CC
• InChI: InChI=1S/C22H29NO6/c1-7-9-14-12-18(24)28-19-13(3)17(11-10-15(14)19)27-20(25)16(8-2)23-21(26)29-22(4,5)6/h10-12,16H,7-9H2,1-6H3,(H,23,26)
• InChIKey: VOBSCJWGBGGLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251952
• PubChem CID: 5216341

CALCULATED PROPERTIES

• Acid pKa: 12.982916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.751828
• LogD (pH = 7.4): 4.7518272
• Log P: 4.751828
• Molar Refractivity: 108.4568 cm^3
• Polarizability: 42.237843 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