4,7-dimethyl-2-oxo-2H-chromen-5-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 195424
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCNC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCC(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H21NO6/c1-14-10-17(21-15(2)12-20(25)29-18(21)11-14)28-19(24)8-9-23-22(26)27-13-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,26)
• InChIKey: JTAMJCIOIGJKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164251334
• PubChem CID: 1748923

CALCULATED PROPERTIES

• Acid pKa: 14.645744
• 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: 40.774876 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