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

• ChemBase ID: 211797
• Molecular Formular: C26H26ClN3O8
• Molecular Mass: 543.95294
• Monoisotopic Mass: 543.14084249
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(C(=O)NCC(=O)NCC(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)NCC(=O)NCC(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C26H26ClN3O8/c1-14-18-7-6-17(31)11-21(18)38-26(37)19(14)8-9-22(32)30-20(10-15-2-4-16(27)5-3-15)25(36)29-12-23(33)28-13-24(34)35/h2-7,11,20,31H,8-10,12-13H2,1H3,(H,28,33)(H,29,36)(H,30,32)(H,34,35)
• InChIKey: JDNWYTILYCPBSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267707
• PubChem CID: 6217309

CALCULATED PROPERTIES

• Acid pKa: 3.6396515
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.60243267
• LogD (pH = 7.4): -2.2232623
• Log P: 1.2569206
• Molar Refractivity: 135.3642 cm^3
• Polarizability: 52.331116 Å^3
• Polar Surface Area: 171.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds