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

• ChemBase ID: 198243
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)CCNC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H23NO6/c1-14-11-18(21-15(2)16(3)22(26)30-19(21)12-14)29-20(25)9-10-24-23(27)28-13-17-7-5-4-6-8-17/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,27)
• InChIKey: ZIKNSOXZKDPPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254153
• PubChem CID: 1752756

CALCULATED PROPERTIES

• Acid pKa: 14.697596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.074481
• LogD (pH = 7.4): 4.074481
• Log P: 4.074481
• Molar Refractivity: 110.1004 cm^3
• Polarizability: 42.610683 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