4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 183748
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OC(=O)CCNC(=O)OCc1ccccc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)CCNC(=O)OCc1ccccc1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C26H27NO6/c1-2-7-18-14-21-19-10-6-11-20(19)25(29)33-23(21)15-22(18)32-24(28)12-13-27-26(30)31-16-17-8-4-3-5-9-17/h3-5,8-9,14-15H,2,6-7,10-13,16H2,1H3,(H,27,30)
• InChIKey: GXFYJBVSUIHDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-oxo-8-propyl-1H,2H,3H-cyclopenta[c]chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164239658
• PubChem CID: 1771052

CALCULATED PROPERTIES

• Acid pKa: 14.586852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.944461
• LogD (pH = 7.4): 4.944461
• Log P: 4.944461
• Molar Refractivity: 122.1012 cm^3
• Polarizability: 47.397316 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds