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

• ChemBase ID: 159364
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: c1c(c(ccc1CC(C)(NC(=O)C)C(=O)O)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(C(=O)O)(NC(=O)C)C
• InChI: InChI=1S/C14H19NO5/c1-9(16)15-14(2,13(17)18)8-10-5-6-11(19-3)12(7-10)20-4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18)
• InChIKey: VIQGMKBBYLJABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2-acetamido-2-methylpropanoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-2-acetamido-2-methylpropanoic acid
• Synonyms: N-Acetyl-3-methoxy-O,α-dimethyl-tyrosine; N-Acetyl-3-methoxy-O,α-dimethyl-DL-tyrosine; N-Acetyl D,L-α-Methyl DOPA Dimethyl Ether

Database IDs

• CAS Number: 5934-66-7
• PubChem SID: 162253499
• PubChem CID: 4990870

CALCULATED PROPERTIES

• Acid pKa: 3.5865874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8944163
• LogD (pH = 7.4): -2.3337908
• Log P: 1.013885
• Molar Refractivity: 72.1998 cm^3
• Polarizability: 28.19552 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 213-215°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A186650

α-Methyl DOPA derivative.