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

• ChemBase ID: 182646
• Molecular Formular: C23H21NO6
• Molecular Mass: 407.41594
• Monoisotopic Mass: 407.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)CCNC(=O)OCc1ccccc1)cc3)CCC2
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H21NO6/c25-21(11-12-24-23(27)28-14-15-5-2-1-3-6-15)29-16-9-10-18-17-7-4-8-19(17)22(26)30-20(18)13-16/h1-3,5-6,9-10,13H,4,7-8,11-12,14H2,(H,24,27)
• InChIKey: ZMFAASGIUMXBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238556
• PubChem CID: 1753834

CALCULATED PROPERTIES

• Acid pKa: 14.393175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5419023
• LogD (pH = 7.4): 3.541902
• Log P: 3.5419023
• Molar Refractivity: 107.858 cm^3
• Polarizability: 41.96285 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