benzyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(trifluoromethanesulfonyloxy)phenyl]propanoate

• ChemBase ID: 290943
• Molecular Formular: C25H22F3NO7S
• Molecular Mass: 537.5048896
• Monoisotopic Mass: 537.10690771
• SMILES: O=C(OCc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
• Canonical SMILES: O=C(N[C@H](C(=O)OCc1ccccc1)Cc1ccc(cc1)OS(=O)(=O)C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C25H22F3NO7S/c26-25(27,28)37(32,33)36-21-13-11-18(12-14-21)15-22(23(30)34-16-19-7-3-1-4-8-19)29-24(31)35-17-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,29,31)/t22-/m0/s1
• InChIKey: CVDJKKOIYOSXFZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(trifluoromethanesulfonyloxy)phenyl]propanoate
• IUPAC Traditional name: benzyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(trifluoromethanesulfonyloxy)phenyl]propanoate
• Synonyms: (S)-Benzyl 2-(((benzyloxy)carbonyl)amino)-3-(4-hydroxyphenyl)propanoate trifluoromethanesulfonate

Database IDs

• CAS Number: 183070-41-9
• PubChem SID: 180676474
• PubChem CID: 11827618

CALCULATED PROPERTIES

• Acid pKa: 12.395124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.3213034
• LogD (pH = 7.4): 6.3212996
• Log P: 6.3213034
• Molar Refractivity: 125.3618 cm^3
• Polarizability: 49.275524 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%