4-ethyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 197315
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCNC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO6/c1-5-12-10-17(22)25-15-11-13(6-7-14(12)15)24-16(21)8-9-20-18(23)26-19(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,23)
• InChIKey: DCFOSFYDNLUWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-ethyl-2-oxochromen-7-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164253225
• PubChem CID: 1750880

CALCULATED PROPERTIES

• Acid pKa: 14.392793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9395642
• LogD (pH = 7.4): 2.939564
• Log P: 2.9395642
• Molar Refractivity: 94.4961 cm^3
• Polarizability: 36.80861 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds