3-[3-(4-chlorophenyl)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]propanoic acid

• ChemBase ID: 213257
• Molecular Formular: C24H23ClN2O7
• Molecular Mass: 486.90162
• Monoisotopic Mass: 486.11937877
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(C(=O)NCCC(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)CCNC(=O)C(Cc1ccc(cc1)Cl)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C24H23ClN2O7/c1-13-17-7-6-16(28)11-20(17)34-24(33)18(13)12-21(29)27-19(23(32)26-9-8-22(30)31)10-14-2-4-15(25)5-3-14/h2-7,11,19,28H,8-10,12H2,1H3,(H,26,32)(H,27,29)(H,30,31)
• InChIKey: MDWDOBWKHDAFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269167
• PubChem CID: 6236102

CALCULATED PROPERTIES

• Acid pKa: 4.078398
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.71803045
• LogD (pH = 7.4): -1.1117864
• Log P: 2.1546478
• Molar Refractivity: 122.6591 cm^3
• Polarizability: 47.386814 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds