3-{[4-({[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy}carbonyl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 71551
• Molecular Formular: C21H21NO7
• Molecular Mass: 399.39394
• Monoisotopic Mass: 399.13180202
• SMILES: c1c(ccc(c1)C(=O)OC(C(=O)c1ccc(cc1)OC)C)NC(=O)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)C(OC(=O)c1ccc(cc1)NC(=O)CCC(=O)O)C
• InChI: InChI=1S/C21H21NO7/c1-13(20(26)14-5-9-17(28-2)10-6-14)29-21(27)15-3-7-16(8-4-15)22-18(23)11-12-19(24)25/h3-10,13H,11-12H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: BWYMGXYAXXHOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-({[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy}carbonyl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-({[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy}carbonyl)phenyl]carbamoyl}propanoic acid
• Synonyms: 4-[(4-{[2-(4-Methoxyphenyl)-1-methyl-2-oxoethoxy]-carbonyl}phenyl)amino]-4-oxobutanoic acid

Database IDs

• PubChem SID: 162103634
• PubChem CID: 66524071

CALCULATED PROPERTIES

• Acid pKa: 3.7924109
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9730853
• LogD (pH = 7.4): -0.5832406
• Log P: 2.6826112
• Molar Refractivity: 104.6984 cm^3
• Polarizability: 39.743763 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT