2-(N-methyl-3-phenylpropanamido)acetic acid

• ChemBase ID: 120194
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(N(CC(=O)O)C)CCc1ccccc1
• Canonical SMILES: CN(C(=O)CCc1ccccc1)CC(=O)O
• InChI: InChI=1S/C12H15NO3/c1-13(9-12(15)16)11(14)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
• InChIKey: XXFLCGHQEKLLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl-3-phenylpropanamido)acetic acid
• IUPAC Traditional name: (N-methyl-3-phenylpropanamido)acetic acid
• Synonyms: 2-(N-methyl-3-phenylpropanamido)acetic acid

Database IDs

• PubChem SID: 162214547
• PubChem CID: 16783788

CALCULATED PROPERTIES

• Acid pKa: 4.072977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26560244
• LogD (pH = 7.4): -1.9417746
• Log P: 1.1739556
• Molar Refractivity: 59.6668 cm^3
• Polarizability: 23.11036 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true