methyl 2-[N-(2,6-dimethylphenyl)-2-(2H5)phenylacetamido]propanoate

• ChemBase ID: 161179
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: c1(cccc(c1N(C(=O)Cc1ccccc1)C(C(=O)OC)C)C)C
• Canonical SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
• InChIKey: CJPQIRJHIZUAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[N-(2,6-dimethylphenyl)-2-(^2H₅)phenylacetamido]propanoate
• IUPAC Traditional name: methyl 2-[N-(2,6-dimethylphenyl)-2-(^2H₅)phenylacetamido]propanoate
• Synonyms: N-(2,6-Dimethylphenyl)-N-(phenylacetyl)alanine-d5 Methyl Ester; N-(2,6-Dimethylphenyl)-N-(phenylacetyl)-DL-alanine-d5 Methyl Ester; Benalaxyl-d5

Database IDs

• PubChem SID: 162255314
• PubChem CID: 71313651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1288466
• LogD (pH = 7.4): 4.1288466
• Log P: 4.1288466
• Molar Refractivity: 94.1888 cm^3
• Polarizability: 36.482674 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B131902

An acylamino acid fungicide.

REFERENCES

• Ravelo-Perez, L., et al.: Food Chem., 111, 764 (2008)
• Wong, J., et al.: J. Agric. Food Chem., 58, 5897 (2008)