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

• ChemBase ID: 196198
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CC)CC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2CC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-3-16-12-21(25)30-20-13-17(10-11-18(16)20)29-22(26)19(4-2)24-23(27)28-14-15-8-6-5-7-9-15/h5-13,19H,3-4,14H2,1-2H3,(H,24,27)
• InChIKey: JYUPYSLWRWTRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252108
• PubChem CID: 3744981

CALCULATED PROPERTIES

• Acid pKa: 12.865446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4643517
• LogD (pH = 7.4): 4.46435
• Log P: 4.4643517
• Molar Refractivity: 109.6216 cm^3
• Polarizability: 42.683838 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