2-(2-methoxyacetamido)-2-methylpropanoic acid

• ChemBase ID: 45649
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: C(C(=O)O)(NC(=O)COC)(C)C
• Canonical SMILES: COCC(=O)NC(C(=O)O)(C)C
• InChI: InChI=1S/C7H13NO4/c1-7(2,6(10)11)8-5(9)4-12-3/h4H2,1-3H3,(H,8,9)(H,10,11)
• InChIKey: AYQUPUYZPZPPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyacetamido)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(2-methoxyacetamido)-2-methylpropanoic acid
• Synonyms: N-(2-Methoxyacetyl)-2-methylalanine

Database IDs

• MDL Number: MFCD13559691
• PubChem SID: 162050412
• PubChem CID: 53410697

CALCULATED PROPERTIES

• Acid pKa: 3.8511992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.153984
• LogD (pH = 7.4): -3.73934
• Log P: -0.50122035
• Molar Refractivity: 41.1078 cm^3
• Polarizability: 16.180851 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false