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

• ChemBase ID: 211839
• Molecular Formular: C27H29ClN2O7
• Molecular Mass: 528.98136
• Monoisotopic Mass: 528.16632896
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)CC
• Canonical SMILES: CCC(C(=O)NC(C(=O)O)Cc1ccc(cc1)Cl)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C27H29ClN2O7/c1-5-20(25(32)30-21(26(33)34)12-16-6-8-17(28)9-7-16)29-23(31)13-19-14(2)18-10-11-22(36-4)15(3)24(18)37-27(19)35/h6-11,20-21H,5,12-13H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)
• InChIKey: UOBJQMIMYDLHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267749
• PubChem CID: 4839224

CALCULATED PROPERTIES

• Acid pKa: 3.8081524
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9739143
• LogD (pH = 7.4): 0.40960723
• Log P: 3.6682372
• Molar Refractivity: 136.5011 cm^3
• Polarizability: 52.873116 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