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

• ChemBase ID: 184905
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)cc3)CCC2
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)Cc1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-26(2,3)33-25(30)27-21(14-16-8-5-4-6-9-16)24(29)31-17-12-13-19-18-10-7-11-20(18)23(28)32-22(19)15-17/h4-6,8-9,12-13,15,21H,7,10-11,14H2,1-3H3,(H,27,30)
• InChIKey: JZOQIVQSCSAMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240815
• PubChem CID: 5111544

CALCULATED PROPERTIES

• Acid pKa: 12.902347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8594666
• LogD (pH = 7.4): 4.8594656
• Log P: 4.8594666
• Molar Refractivity: 121.4645 cm^3
• Polarizability: 47.476868 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