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

• ChemBase ID: 184270
• Molecular Formular: C23H21NO6
• Molecular Mass: 407.41594
• Monoisotopic Mass: 407.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)C)cc3)CCC2
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)C)OCc1ccccc1
• InChI: InChI=1S/C23H21NO6/c1-14(24-23(27)28-13-15-6-3-2-4-7-15)21(25)29-16-10-11-18-17-8-5-9-19(17)22(26)30-20(18)12-16/h2-4,6-7,10-12,14H,5,8-9,13H2,1H3,(H,24,27)
• InChIKey: FRBSRWBRSIOSQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240180
• PubChem CID: 3782123

CALCULATED PROPERTIES

• Acid pKa: 12.771497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8736537
• LogD (pH = 7.4): 3.873652
• Log P: 3.8736537
• Molar Refractivity: 107.6525 cm^3
• Polarizability: 41.962704 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds