tert-butyl (2S)-2-amino-2-phenylacetate

• ChemBase ID: 238821
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(OC(C)(C)C)[C@H](c1ccccc1)N
• Canonical SMILES: N[C@@H](c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10(13)9-7-5-4-6-8-9/h4-8,10H,13H2,1-3H3/t10-/m0/s1
• InChIKey: HJLYKRGXTOVWFL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-2-phenylacetate
• IUPAC Traditional name: tert-butyl (2S)-2-amino-2-phenylacetate
• Synonyms: tert-butyl (2S)-2-amino-2-phenylacetate; (S)-tert-Butyl 2-amino-2-phenylacetate

Database IDs

• CAS Number: 53934-78-4
• MDL Number: MFCD00238136
• PubChem SID: 164294731
• PubChem CID: 7016394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7718234
• LogD (pH = 7.4): 1.9104605
• Log P: 1.9888076
• Molar Refractivity: 58.936 cm^3
• Polarizability: 23.664742 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.014

Product Information

• Purity: 95%; 95+%