4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 195933
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)CCNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)cc2C)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-14-12-20(25)29-21-15(2)18(9-8-17(14)21)28-19(24)10-11-23-22(26)27-13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: KSDYNVDIGYARNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164251843
• PubChem CID: 1799685

CALCULATED PROPERTIES

• Acid pKa: 14.490743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6789303
• LogD (pH = 7.4): 3.6789303
• Log P: 3.6789303
• Molar Refractivity: 105.7433 cm^3
• Polarizability: 40.77483 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