3-methyl-2-(2-phenoxyacetamido)butanoic acid

• ChemBase ID: 233553
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(C(=O)O)(NC(=O)COc1ccccc1)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C13H17NO4/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: CLSLDFKGBNDDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(2-phenoxyacetamido)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(2-phenoxyacetamido)butanoic acid
• Synonyms: 3-methyl-2-[(phenoxyacetyl)amino]butanoic acid

Database IDs

• CAS Number: 39864-48-7
• MDL Number: MFCD03826937
• PubChem SID: 164289463
• PubChem CID: 2942249

CALCULATED PROPERTIES

• Acid pKa: 3.7834983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07360086
• LogD (pH = 7.4): -1.6253492
• Log P: 1.6445341
• Molar Refractivity: 64.8988 cm^3
• Polarizability: 25.651566 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.45

Product Information

• Purity: 95%