4-butyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

• ChemBase ID: 198117
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CCC)CCCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2CCCC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H29NO6/c1-3-5-12-19-15-24(28)33-23-16-20(13-14-21(19)23)32-25(29)22(9-4-2)27-26(30)31-17-18-10-7-6-8-11-18/h6-8,10-11,13-16,22H,3-5,9,12,17H2,1-2H3,(H,27,30)
• InChIKey: HDHNIINBTZGWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 4-butyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

Database IDs

• PubChem SID: 164254027
• PubChem CID: 3740358

CALCULATED PROPERTIES

• Acid pKa: 12.918049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7980576
• LogD (pH = 7.4): 5.798056
• Log P: 5.7980576
• Molar Refractivity: 123.4246 cm^3
• Polarizability: 48.19701 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds