3-[methyl(phenyl)carbamoyl]propanoic acid

• ChemBase ID: 21877
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(N(c1ccccc1)C)CCC(=O)O
• Canonical SMILES: CN(c1ccccc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C11H13NO3/c1-12(9-5-3-2-4-6-9)10(13)7-8-11(14)15/h2-6H,7-8H2,1H3,(H,14,15)
• InChIKey: ZBTZGOKOGQVOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(phenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[methyl(phenyl)carbamoyl]propanoic acid
• Synonyms: 4-(Methylanilino)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD08059162
• PubChem SID: 160985184
• PubChem CID: 350100

CALCULATED PROPERTIES

• Acid pKa: 4.348829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27910137
• LogD (pH = 7.4): -2.027027
• Log P: 0.899885
• Molar Refractivity: 54.9302 cm^3
• Polarizability: 21.264399 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false