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

• ChemBase ID: 197416
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CCC)CC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2CC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-3-8-20(25-24(28)29-15-16-9-6-5-7-10-16)23(27)30-18-11-12-19-17(4-2)13-22(26)31-21(19)14-18/h5-7,9-14,20H,3-4,8,15H2,1-2H3,(H,25,28)
• InChIKey: DMWTXMIOGCHPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253326
• PubChem CID: 3616920

CALCULATED PROPERTIES

• Acid pKa: 12.918123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9089203
• LogD (pH = 7.4): 4.908919
• Log P: 4.9089203
• Molar Refractivity: 114.2226 cm^3
• Polarizability: 44.5209 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds