2-[N-(2-phenylethyl)acetamido]acetic acid

• ChemBase ID: 244696
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N(C(=O)C)(CC(=O)O)CCc1ccccc1
• Canonical SMILES: OC(=O)CN(C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C12H15NO3/c1-10(14)13(9-12(15)16)8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,16)
• InChIKey: KTAQAILHRQDFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(2-phenylethyl)acetamido]acetic acid
• IUPAC Traditional name: [N-(2-phenylethyl)acetamido]acetic acid
• Synonyms: 2-[N-(2-phenylethyl)acetamido]acetic acid

Database IDs

• MDL Number: MFCD22741233
• PubChem SID: 164300606
• PubChem CID: 23279224

CALCULATED PROPERTIES

• Acid pKa: 4.1458035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46192572
• LogD (pH = 7.4): -2.1614099
• Log P: 0.9081814
• Molar Refractivity: 59.7115 cm^3
• Polarizability: 23.11025 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%