tert-butyl 2-amino-3-phenylpropanoate

• ChemBase ID: 240994
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(=O)(OC(C)(C)C)C(Cc1ccccc1)N
• Canonical SMILES: NC(C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C13H19NO2/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3
• InChIKey: QOISWWBTZMFUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-amino-3-phenylpropanoate
• IUPAC Traditional name: tert-butyl 2-amino-3-phenylpropanoate
• Synonyms: tert-butyl 2-amino-3-phenylpropanoate

Database IDs

• MDL Number: MFCD12762205
• PubChem SID: 164296904
• PubChem CID: 262751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80913645
• LogD (pH = 7.4): 2.1416786
• Log P: 2.2774687
• Molar Refractivity: 63.691 cm^3
• Polarizability: 25.512344 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.216

Product Information

• Purity: 95%