2-(2-methyl-N-phenylpropanamido)acetic acid

• ChemBase ID: 125000
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N(C(=O)C(C)C)(CC(=O)O)c1ccccc1
• Canonical SMILES: CC(C(=O)N(c1ccccc1)CC(=O)O)C
• InChI: InChI=1S/C12H15NO3/c1-9(2)12(16)13(8-11(14)15)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)
• InChIKey: URPMHDFQMQFHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-N-phenylpropanamido)acetic acid
• IUPAC Traditional name: (2-methyl-N-phenylpropanamido)acetic acid
• Synonyms: 2-(N-phenylisobutyramido)acetic acid

Database IDs

• PubChem SID: 162219353
• PubChem CID: 28764984

CALCULATED PROPERTIES

• Acid pKa: 4.1914616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46975788
• LogD (pH = 7.4): -1.2427205
• Log P: 1.7965277
• Molar Refractivity: 59.3229 cm^3
• Polarizability: 23.09838 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true