tert-butyl N-[(2S)-1-(methanesulfonyloxy)-3-phenylpropan-2-yl]carbamate

• ChemBase ID: 291212
• Molecular Formular: C15H23NO5S
• Molecular Mass: 329.41182
• Monoisotopic Mass: 329.12969384
• SMILES: CS(=O)(=O)OC[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](Cc1ccccc1)COS(=O)(=O)C
• InChI: InChI=1S/C15H23NO5S/c1-15(2,3)21-14(17)16-13(11-20-22(4,18)19)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,16,17)/t13-/m0/s1
• InChIKey: CIRITGBVSKUMAF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(methanesulfonyloxy)-3-phenylpropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(methanesulfonyloxy)-3-phenylpropan-2-yl]carbamate
• Synonyms: (S)-2-((tert-Butoxycarbonyl)amino)-3-phenylpropyl methanesulfonate

Database IDs

• CAS Number: 109687-66-3
• PubChem SID: 180676743
• PubChem CID: 10065161

CALCULATED PROPERTIES

• Acid pKa: 13.902355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1856022
• LogD (pH = 7.4): 2.185602
• Log P: 2.1856022
• Molar Refractivity: 82.8744 cm^3
• Polarizability: 33.716137 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%