methyl 2-(phenylamino)butanoate

• ChemBase ID: 273783
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(C(Nc1ccccc1)CC)OC
• Canonical SMILES: CCC(C(=O)OC)Nc1ccccc1
• InChI: InChI=1S/C11H15NO2/c1-3-10(11(13)14-2)12-9-7-5-4-6-8-9/h4-8,10,12H,3H2,1-2H3
• InChIKey: SQLUKUXIOGDAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(phenylamino)butanoate
• IUPAC Traditional name: methyl 2-(phenylamino)butanoate
• Synonyms: methyl 2-(phenylamino)butanoate

Database IDs

• MDL Number: MFCD12775604
• PubChem SID: 164329693
• PubChem CID: 54592927

CALCULATED PROPERTIES

• Acid pKa: 15.569281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1610553
• LogD (pH = 7.4): 2.1611862
• Log P: 2.161188
• Molar Refractivity: 56.1234 cm^3
• Polarizability: 21.438986 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.232

Product Information

• Purity: 95%