2-acetamido-3-(3-methoxyphenyl)propanoic acid

• ChemBase ID: 261989
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(C(=O)O)(NC(=O)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(C(=O)O)NC(=O)C
• InChI: InChI=1S/C12H15NO4/c1-8(14)13-11(12(15)16)7-9-4-3-5-10(6-9)17-2/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: WIPDAWNHWVWOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11053499
• PubChem SID: 164317899
• PubChem CID: 45791950

CALCULATED PROPERTIES

• Acid pKa: 3.7460036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.015572
• LogD (pH = 7.4): -2.547561
• Log P: 0.7387904
• Molar Refractivity: 61.0233 cm^3
• Polarizability: 23.81794 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.739

Product Information

• Purity: 95%