2-oxo-4-propyl-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 196745
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCCCCNC(=O)OC(C)(C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31NO6/c1-5-9-16-14-21(26)29-19-15-17(11-12-18(16)19)28-20(25)10-7-6-8-13-24-22(27)30-23(2,3)4/h11-12,14-15H,5-10,13H2,1-4H3,(H,24,27)
• InChIKey: SPOLUKLEPCWMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-propyl-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 2-oxo-4-propylchromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164252655
• PubChem CID: 3841475

CALCULATED PROPERTIES

• Acid pKa: 15.263309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.561931
• LogD (pH = 7.4): 4.561931
• Log P: 4.561931
• Molar Refractivity: 113.0541 cm^3
• Polarizability: 44.146877 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds