tert-butyl N-[(2S)-2-amino-3-phenylpropyl]carbamate

• ChemBase ID: 799234
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: N(C(=O)OC(C)(C)C)C[C@H](Cc1ccccc1)N
• Canonical SMILES: N[C@@H](Cc1ccccc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-10-12(15)9-11-7-5-4-6-8-11/h4-8,12H,9-10,15H2,1-3H3,(H,16,17)/t12-/m0/s1
• InChIKey: ADVSLLRGGNVROC-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-2-amino-3-phenylpropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-2-amino-3-phenylpropyl]carbamate
• Synonyms: (S)-(2-Amino-3-phenyl-propyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 167298-44-4

CALCULATED PROPERTIES

• Acid pKa: 15.284294
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.76167583
• LogD (pH = 7.4): 0.5530395
• Log P: 2.1425562
• Molar Refractivity: 71.7794 cm^3
• Polarizability: 28.486452 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%