2-phenyl-2-propanamidoacetic acid

• ChemBase ID: 269071
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(C(=O)O)(NC(=O)CC)c1ccccc1
• Canonical SMILES: CCC(=O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H13NO3/c1-2-9(13)12-10(11(14)15)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3,(H,12,13)(H,14,15)
• InChIKey: HVTUONCHNDNNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-propanamidoacetic acid
• IUPAC Traditional name: phenyl(propanamido)acetic acid
• Synonyms: 2-phenyl-2-propanamidoacetic acid

Database IDs

• MDL Number: MFCD09043978
• PubChem SID: 164324981
• PubChem CID: 10285876

CALCULATED PROPERTIES

• Acid pKa: 3.9090462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.288643
• LogD (pH = 7.4): -1.9005592
• Log P: 1.3083363
• Molar Refractivity: 54.432 cm^3
• Polarizability: 21.271751 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.26

Product Information

• Purity: 95%