3-[2-(4-methoxyphenyl)acetamido]propanoic acid

• ChemBase ID: 119963
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(=O)(CCNC(=O)Cc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCCC(=O)O
• InChI: InChI=1S/C12H15NO4/c1-17-10-4-2-9(3-5-10)8-11(14)13-7-6-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: LRWUDULKXRWXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methoxyphenyl)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-(4-methoxyphenyl)acetamido]propanoic acid
• Synonyms: 3-(2-(4-methoxyphenyl)acetamido)propanoic acid

Database IDs

• PubChem SID: 162108234
• PubChem CID: 20132289

CALCULATED PROPERTIES

• Acid pKa: 4.17466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7576438
• LogD (pH = 7.4): -2.4654849
• Log P: 0.5850523
• Molar Refractivity: 61.3317 cm^3
• Polarizability: 23.816982 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds