2-methyl-2-[(phenylcarbamoyl)amino]propanoic acid

• ChemBase ID: 279311
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(NC(C(=O)O)(C)C)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)NC(C(=O)O)(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2,9(14)15)13-10(16)12-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)(H2,12,13,16)
• InChIKey: IKHKWJPAZFLNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(phenylcarbamoyl)amino]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[(phenylcarbamoyl)amino]propanoic acid
• Synonyms: 2-methyl-2-[(phenylcarbamoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD01100805
• PubChem SID: 164335221
• PubChem CID: 3541369

CALCULATED PROPERTIES

• Acid pKa: 3.851921
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.0714668
• LogD (pH = 7.4): -1.6571667
• Log P: 1.5806001
• Molar Refractivity: 59.7862 cm^3
• Polarizability: 22.417318 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.411

Product Information

• Purity: 95%