2-(4-carbamoylphenoxy)-2-methylpropanoic acid

• ChemBase ID: 79311
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: O(c1ccc(cc1)C(=O)N)C(C(=O)O)(C)C
• Canonical SMILES: NC(=O)c1ccc(cc1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C11H13NO4/c1-11(2,10(14)15)16-8-5-3-7(4-6-8)9(12)13/h3-6H,1-2H3,(H2,12,13)(H,14,15)
• InChIKey: LCMOUKCVPZXKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoylphenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-carbamoylphenoxy)-2-methylpropanoic acid
• Synonyms: 2-[4-(Aminocarbonyl)phenoxy]-2-methylpropanoic acid

Database IDs

• CAS Number: 121809-54-9
• MDL Number: MFCD00084921
• PubChem SID: 162044074
• PubChem CID: 2774957

CALCULATED PROPERTIES

• Acid pKa: 3.3812866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9597442
• LogD (pH = 7.4): -2.2618454
• Log P: 1.1457282
• Molar Refractivity: 56.8914 cm^3
• Polarizability: 21.781866 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true