tert-butyl N-[(2S)-2-amino-2-phenylethyl]carbamate

• ChemBase ID: 799232
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: N(C(=O)OC(C)(C)C)C[C@H](c1ccccc1)N
• Canonical SMILES: N[C@@H](c1ccccc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-11(14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3,(H,15,16)/t11-/m1/s1
• InChIKey: CLUUDOMFHPDBIR-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-2-amino-2-phenylethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-2-amino-2-phenylethyl]carbamate
• Synonyms: (S)-(2-Amino-2-phenyl-ethyl)-carbamic acid tert-butyl ester; N-((2S)-2-AMINO-2-PHENYLETHYL)(TERT-BUTOXY)CARBOXAMIDE

Database IDs

• CAS Number: 167298-44-4; 943322-87-0

CALCULATED PROPERTIES

• Acid pKa: 15.078611
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.966111
• LogD (pH = 7.4): 0.51187515
• Log P: 1.853895
• Molar Refractivity: 67.0244 cm^3
• Polarizability: 26.641275 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%