2-(3-methylbutanamido)-2-phenylacetic acid

• ChemBase ID: 269070
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(NC(=O)CC(C)C)(C(=O)O)c1ccccc1
• Canonical SMILES: CC(CC(=O)NC(c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C13H17NO3/c1-9(2)8-11(15)14-12(13(16)17)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: OZVJYCHWMRGCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutanamido)-2-phenylacetic acid
• IUPAC Traditional name: (3-methylbutanamido)(phenyl)acetic acid
• Synonyms: 2-(3-methylbutanamido)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09044592
• PubChem SID: 164324980
• PubChem CID: 12280434

CALCULATED PROPERTIES

• Acid pKa: 4.0451493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.57373464
• LogD (pH = 7.4): -1.0926818
• Log P: 2.0399241
• Molar Refractivity: 63.5816 cm^3
• Polarizability: 24.94264 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%