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

• ChemBase ID: 157056
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: Cc1cccc(c1N(C(C)C(=O)OC)C(=O)Cc1ccccc1)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-phenylacetamido]propanoate
• IUPAC Traditional name: galben
• Synonyms: Benalaxyl; N-(2,6-Dimethylphenyl)-N-(phenylacetyl)alanine Methyl Ester; N-(2,6-Dimethylphenyl)-N-(phenylacetyl)-DL-alanine Methyl Ester; Benalaxyl; 苯霜灵

Database IDs

• CAS Number: 71626-11-4
• EC Number: 275-728-7
• MDL Number: MFCD00143652
• Beilstein Number: 3001587
• PubChem SID: 162251193; 24862776
• PubChem CID: 51369

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: 36.460438 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AY5993200
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C20H23NO3

DETAILS

Sigma Aldrich - 31222

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 36760

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - B131900

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)