2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid

• ChemBase ID: 102420
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: COc1c(OC)cc(CC(C)(N)C(=O)O)cc1
• Canonical SMILES: COc1cc(ccc1OC)CC(C(=O)O)(N)C
• InChI: InChI=1S/C12H17NO4/c1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3/h4-6H,7,13H2,1-3H3,(H,14,15)
• InChIKey: QCCQWLWXLUTSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
• Synonyms: L-Dopa antagonist; 3,4-DIMETHOXY-α-METHYL-DOPA

Database IDs

• PubChem SID: 162105674
• PubChem CID: 3831656

CALCULATED PROPERTIES

• Acid pKa: 1.8961246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.067547
• LogD (pH = 7.4): -1.0695088
• Log P: -1.0675422
• Molar Refractivity: 62.756 cm^3
• Polarizability: 24.790733 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)