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

• ChemBase ID: 197838
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCCNC(=O)OC(C)(C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-5-6-8-15-13-20(25)28-18-14-16(10-11-17(15)18)27-19(24)9-7-12-23-21(26)29-22(2,3)4/h10-11,13-14H,5-9,12H2,1-4H3,(H,23,26)
• InChIKey: AKHBLCJTDXUIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253748
• PubChem CID: 1752001

CALCULATED PROPERTIES

• Acid pKa: 15.000513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1173625
• LogD (pH = 7.4): 4.1173625
• Log P: 4.1173625
• Molar Refractivity: 108.4531 cm^3
• Polarizability: 42.310925 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds