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

• ChemBase ID: 182869
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OC(=O)CCNC(=O)OC(C)(C)C
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)CCNC(=O)OC(C)(C)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C23H29NO6/c1-5-7-14-12-17-15-8-6-9-16(15)21(26)29-19(17)13-18(14)28-20(25)10-11-24-22(27)30-23(2,3)4/h12-13H,5-11H2,1-4H3,(H,24,27)
• InChIKey: RWSZEVRQVFOYGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238779
• PubChem CID: 1571398

CALCULATED PROPERTIES

• Acid pKa: 14.602618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2739472
• LogD (pH = 7.4): 4.2739472
• Log P: 4.2739472
• Molar Refractivity: 111.2942 cm^3
• Polarizability: 43.350887 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds