ethyl 2-amino-2-phenylbutanoate

• ChemBase ID: 168725
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: NC(c1ccccc1)(C(=O)OCC)CC
• Canonical SMILES: CCC(c1ccccc1)(C(=O)OCC)N
• InChI: InChI=1S/C12H17NO2/c1-3-12(13,11(14)15-4-2)10-8-6-5-7-9-10/h5-9H,3-4,13H2,1-2H3
• InChIKey: JLEZVTIYNCKTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-2-phenylbutanoate
• IUPAC Traditional name: ethyl 2-amino-2-phenylbutanoate
• Synonyms: 2-Amino-2-phenyl-butyric Acid Ethyl Ester; 2-Amino-2-phenylbutanoic Acid Ethyl Ester; α-Amino-α-ethyl-benzeneacetic Acid Ethyl Ester; 2-Ethyl-2-phenylglycine Ethyl Ester

Database IDs

• CAS Number: 6480-87-1
• PubChem SID: 162262857
• PubChem CID: 10488547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72891915
• LogD (pH = 7.4): 2.0963345
• Log P: 2.2469442
• Molar Refractivity: 59.1163 cm^3
• Polarizability: 23.664257 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - E925520

Intermediate in the preparation of Trimebutine metabolites.