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

• ChemBase ID: 184383
• Molecular Formular: C29H33NO6
• Molecular Mass: 491.57542
• Monoisotopic Mass: 491.23078778
• SMILES: c12c3c(oc(=O)c1CCC2)cc(OC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)c(c3)CCC
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C29H33NO6/c1-5-10-19-16-22-20-13-9-14-21(20)26(31)35-25(22)17-24(19)34-27(32)23(15-18-11-7-6-8-12-18)30-28(33)36-29(2,3)4/h6-8,11-12,16-17,23H,5,9-10,13-15H2,1-4H3,(H,30,33)
• InChIKey: UUOHAELASRHNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240293
• PubChem CID: 3513827

CALCULATED PROPERTIES

• Acid pKa: 13.050625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.2620254
• LogD (pH = 7.4): 6.2620244
• Log P: 6.2620254
• Molar Refractivity: 135.7077 cm^3
• Polarizability: 52.916435 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds