2-{3-[(dimethylcarbamoyl)amino]phenyl}acetic acid

• ChemBase ID: 75067
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N(c1cccc(c1)CC(=O)O)C(=O)N(C)C
• Canonical SMILES: OC(=O)Cc1cccc(c1)NC(=O)N(C)C
• InChI: InChI=1S/C11H14N2O3/c1-13(2)11(16)12-9-5-3-4-8(6-9)7-10(14)15/h3-6H,7H2,1-2H3,(H,12,16)(H,14,15)
• InChIKey: UUJIUFVJIVGLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(dimethylcarbamoyl)amino]phenyl}acetic acid
• IUPAC Traditional name: {3-[(dimethylcarbamoyl)amino]phenyl}acetic acid
• Synonyms: 3-(3,3-Dimethylureido)phenylacetic acid

Database IDs

• MDL Number: MFCD03411198
• PubChem SID: 162039985
• PubChem CID: 2773867

CALCULATED PROPERTIES

• Acid pKa: 4.2528234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30631512
• LogD (pH = 7.4): -2.0343182
• Log P: 0.96251106
• Molar Refractivity: 60.6987 cm^3
• Polarizability: 22.41334 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant