methyl 2-acetamido-3-(4-methoxyphenyl)propanoate

• ChemBase ID: 133576
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: CC(=O)NC(Cc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C13H17NO4/c1-9(15)14-12(13(16)18-3)8-10-4-6-11(17-2)7-5-10/h4-7,12H,8H2,1-3H3,(H,14,15)
• InChIKey: HCLXPKBWRUCQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-acetamido-3-(4-methoxyphenyl)propanoate
• IUPAC Traditional name: methyl 2-acetamido-3-(4-methoxyphenyl)propanoate
• Synonyms: N-Acetyl-O-methyl-L-tyrosine methyl ester

Database IDs

• CAS Number: 17355-24-7
• MDL Number: MFCD00069961
• PubChem SID: 24890664; 162227853
• PubChem CID: 3424081

CALCULATED PROPERTIES

• Acid pKa: 12.272227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8846843
• LogD (pH = 7.4): 0.88467926
• Log P: 0.88468444
• Molar Refractivity: 65.7924 cm^3
• Polarizability: 25.894823 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C