ethyl 3-(3,4-dimethoxyphenyl)-2-acetamido-2-methylpropanoate

• ChemBase ID: 159271
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: c1c(c(ccc1CC(C)(C(=O)OCC)NC(=O)C)OC)OC
• Canonical SMILES: CCOC(=O)C(Cc1ccc(c(c1)OC)OC)(NC(=O)C)C
• InChI: InChI=1S/C16H23NO5/c1-6-22-15(19)16(3,17-11(2)18)10-12-7-8-13(20-4)14(9-12)21-5/h7-9H,6,10H2,1-5H3,(H,17,18)
• InChIKey: XWRFXUZBQOBPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,4-dimethoxyphenyl)-2-acetamido-2-methylpropanoate
• IUPAC Traditional name: ethyl 3-(3,4-dimethoxyphenyl)-2-acetamido-2-methylpropanoate
• Synonyms: N-Acetyl-3-methoxy-O,α-dimethyl-tyrosine Ethyl Ester; D,L-N-Acetyl-3-(3,4-dimethoxyphenyl)-2-methyl-alanine Ethyl Ester

Database IDs

• CAS Number: 16024-52-5
• PubChem SID: 162253406
• PubChem CID: 71312887

CALCULATED PROPERTIES

• Acid pKa: 12.08646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5165869
• LogD (pH = 7.4): 1.5165792
• Log P: 1.516587
• Molar Refractivity: 81.7175 cm^3
• Polarizability: 32.10354 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 155-158°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A174840

Alanine derivative.