2-[3-(4-methylphenyl)propanamido]acetic acid

• ChemBase ID: 266805
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(NCC(=O)O)CCc1ccc(cc1)C
• Canonical SMILES: O=C(CCc1ccc(cc1)C)NCC(=O)O
• InChI: InChI=1S/C12H15NO3/c1-9-2-4-10(5-3-9)6-7-11(14)13-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: GAFYDSBFZUJAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methylphenyl)propanamido]acetic acid
• IUPAC Traditional name: [3-(4-methylphenyl)propanamido]acetic acid
• Synonyms: 2-[3-(4-methylphenyl)propanamido]acetic acid

Database IDs

• MDL Number: MFCD11648372
• PubChem SID: 164322715
• PubChem CID: 43354539

CALCULATED PROPERTIES

• Acid pKa: 4.035935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.011313653
• LogD (pH = 7.4): -1.6743969
• Log P: 1.4637009
• Molar Refractivity: 59.8113 cm^3
• Polarizability: 23.03504 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.689

Product Information

• Purity: 95%