methyl 2-{N-[2,6-bis(2H3)methylphenyl]-2-methoxyacetamido}propanoate

• ChemBase ID: 172795
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1(cccc(c1N(C(C(=O)OC)C)C(=O)COC)C)C
• Canonical SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
• InChI: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
• InChIKey: ZQEIXNIJLIKNTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{N-[2,6-bis(^2H₃)methylphenyl]-2-methoxyacetamido}propanoate
• IUPAC Traditional name: methyl 2-{N-[2,6-bis(^2H₃)methylphenyl]-2-methoxyacetamido}propanoate
• Synonyms: N-[2,6-(Dimethyl-d6)phenyl]-N-(2-methoxyacetyl)alanine Methyl Ester; (+/-)-Metalaxyl-d6; Allegiance-d6; Apron-d6; Metanaxin-d6; Metasyl-d6; Metaxanine-d6; Methyl N-Methoxyacetyl-N-[2,6-(dimethyl-d6)phenyl]-DL-alaninate; Ridomil-d6; Metalaxyl-d6

Database IDs

• PubChem SID: 164228705
• PubChem CID: 71750022

CALCULATED PROPERTIES

• Acid pKa: 15.797173
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1203852
• LogD (pH = 7.4): 2.1203852
• Log P: 2.1203852
• Molar Refractivity: 75.9203 cm^3
• Polarizability: 29.569979 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Beige Solid
• Melting Point: 71-73°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M258742

Labelled Metalaxyl (M258740). Agricultural fungicide. Phenylamide fungicide or use in food crops, shrubs and turf.

REFERENCES

• Boughalleb, N., et al.: Int. J. Agric. Res., 5, 1057 (2010)
• Lian, Y., et al.: J. Agric. Food Chem., 58, 9428 (2010)