3-[3-(4-chlorophenyl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]propanoic acid

• ChemBase ID: 211179
• Molecular Formular: C26H27ClN2O7
• Molecular Mass: 514.95478
• Monoisotopic Mass: 514.15067889
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NC(C(=O)NCCC(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NC(C(=O)NCCC(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H27ClN2O7/c1-14-18-8-9-21(35-3)15(2)24(18)36-26(34)19(14)13-22(30)29-20(25(33)28-11-10-23(31)32)12-16-4-6-17(27)7-5-16/h4-9,20H,10-13H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)
• InChIKey: ZOOOEWBQRVYCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-chlorophenyl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]propanoic acid
• IUPAC Traditional name: 3-[3-(4-chlorophenyl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]propanamido]propanoic acid

Database IDs

• PubChem SID: 164267089
• PubChem CID: 4837747

CALCULATED PROPERTIES

• Acid pKa: 4.0784874
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3796742
• LogD (pH = 7.4): -0.29839674
• Log P: 2.8139632
• Molar Refractivity: 132.1826 cm^3
• Polarizability: 51.042313 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds