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

• ChemBase ID: 197783
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CCNC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-14-15(2)22(26)30-21-16(3)19(10-9-18(14)21)29-20(25)11-12-24-23(27)28-13-17-7-5-4-6-8-17/h4-10H,11-13H2,1-3H3,(H,24,27)
• InChIKey: MEVONRAEJBXSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253693
• PubChem CID: 3788499

CALCULATED PROPERTIES

• Acid pKa: 14.489088
• 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: 42.61063 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