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(3S,4S,5R)-5-Benzyloxy-3-benzyloxycarbonylamino-N-[(1S)-1-(tert-butoxycarbonyl)-3-methylbutyl]-4-methylsulfoxypiperidin-2-one

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(3S,4S,5R)-5-Benzyloxy-3-benzyloxycarbonylamino-N-[(1S)-1-(tert-butoxycarbonyl)-3-methylbutyl]-4-methylsulfoxypiperidin-2-one
SpectraBase Compound ID 8edxJEaAmj8
InChI InChI=1S/C31H42N2O9S/c1-21(2)17-24(29(35)41-31(3,4)5)33-18-25(39-19-22-13-9-7-10-14-22)27(42-43(6,37)38)26(28(33)34)32-30(36)40-20-23-15-11-8-12-16-23/h7-16,21,24-27H,17-20H2,1-6H3,(H,32,36)/t24-,25+,26-,27+/m0/s1
InChIKey KOPZBAGMGDMTNS-YYGZZXRFSA-N
Mol Weight 618.7 g/mol
Molecular Formula C31H42N2O9S
Exact Mass 618.261102 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9zR7TtzMSBD
Name (3S,4S,5R)-5-Benzyloxy-3-benzyloxycarbonylamino-N-[(1S)-1-(tert-butoxycarbonyl)-3-methylbutyl]-4-methylsulfoxypiperidin-2-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 618.261102105 u
Formula C31H42N2O9S
InChI InChI=1S/C31H42N2O9S/c1-21(2)17-24(29(35)41-31(3,4)5)33-18-25(39-19-22-13-9-7-10-14-22)27(42-43(6,37)38)26(28(33)34)32-30(36)40-20-23-15-11-8-12-16-23/h7-16,21,24-27H,17-20H2,1-6H3,(H,32,36)/t24-,25+,26-,27+/m0/s1
InChIKey KOPZBAGMGDMTNS-YYGZZXRFSA-N
Molecular Weight 618.742 g/mol
SMILES C1(N(C[C@]([C@]([C@@]1(NC(=O)OCC1=CC=CC=C1)[H])(OS(=O)(=O)C)[H])(OCC=1C=CC=CC1)[H])[C@](C(OC(C)(C)C)=O)(CC(C)C)[H])=O