3-{[2-(4-methoxyphenyl)-2-oxoethyl]carbamoyl}propanoic acid

• ChemBase ID: 264680
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: C(=O)(NCC(=O)c1ccc(cc1)OC)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)CCC(=O)O
• InChI: InChI=1S/C13H15NO5/c1-19-10-4-2-9(3-5-10)11(15)8-14-12(16)6-7-13(17)18/h2-5H,6-8H2,1H3,(H,14,16)(H,17,18)
• InChIKey: SVFYIZQYOKVTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-methoxyphenyl)-2-oxoethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[2-(4-methoxyphenyl)-2-oxoethyl]carbamoyl}propanoic acid
• Synonyms: 3-{[2-(4-methoxyphenyl)-2-oxoethyl]carbamoyl}propanoic acid

Database IDs

• MDL Number: MFCD11107948
• PubChem SID: 164320590
• PubChem CID: 21818911

CALCULATED PROPERTIES

• Acid pKa: 3.774121
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6343931
• LogD (pH = 7.4): -3.1812763
• Log P: 0.09280158
• Molar Refractivity: 66.6208 cm^3
• Polarizability: 25.754667 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.811

Product Information

• Purity: 95%