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

• ChemBase ID: 157230
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: Cc1cccc(c1N([C@H](C)C(=O)OC)C(=O)Cc1ccccc1)C
• Canonical SMILES: COC(=O)[C@H](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/t16-/m1/s1
• InChIKey: CJPQIRJHIZUAQP-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[N-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate
• IUPAC Traditional name: methyl (2R)-2-[N-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate
• Synonyms: N-(2,6-Dimethylphenyl)-N-(phenylacetyl)-D-alanine methyl ester; Benalaxyl-M; N-(2,6-二甲基苯基)-N-(苯乙酰基)-D-丙氨酸甲酯; 精苯霜灵

Database IDs

• CAS Number: 98243-83-5
• MDL Number: MFCD11616749
• PubChem SID: 162251367
• PubChem CID: 176648

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

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 51/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 32900

Legal Information
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