2-[2-(4-methylphenyl)acetamido]propanoic acid

• ChemBase ID: 279904
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(NC(C(=O)O)C)Cc1ccc(cc1)C
• Canonical SMILES: CC(C(=O)O)NC(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C12H15NO3/c1-8-3-5-10(6-4-8)7-11(14)13-9(2)12(15)16/h3-6,9H,7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: UQEVEUMFUJMAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methylphenyl)acetamido]propanoic acid
• IUPAC Traditional name: 2-[2-(4-methylphenyl)acetamido]propanoic acid
• Synonyms: (2R)-2-{[(4-methylphenyl)acetyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD11204926
• PubChem SID: 164335814
• PubChem CID: 16228473

CALCULATED PROPERTIES

• Acid pKa: 3.8991299
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.01863761
• LogD (pH = 7.4): -1.626144
• Log P: 1.5878965
• Molar Refractivity: 59.7042 cm^3
• Polarizability: 23.03387 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.585

Product Information

• Purity: 95%