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(2S)-4-[[1-(4-methylphenyl)sulfonyl-3-indolyl]methyl]-5-oxopyrrolidine-1,2-dicarboxylic acid O1-tert-butyl ester O2-methyl ester

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(2S)-4-[[1-(4-methylphenyl)sulfonyl-3-indolyl]methyl]-5-oxopyrrolidine-1,2-dicarboxylic acid O1-tert-butyl ester O2-methyl ester
SpectraBase Compound ID G9FoRHuYA5z
InChI InChI=1S/C27H30N2O7S/c1-17-10-12-20(13-11-17)37(33,34)28-16-19(21-8-6-7-9-22(21)28)14-18-15-23(25(31)35-5)29(24(18)30)26(32)36-27(2,3)4/h6-13,16,18,23H,14-15H2,1-5H3/t18?,23-/m0/s1
InChIKey KTHBRYMENLMJGV-IMMUGOHXSA-N
Mol Weight 526.6 g/mol
Molecular Formula C27H30N2O7S
Exact Mass 526.177372 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9t0rPD0knHT
Name (2S)-4-[[1-(4-Methylphenyl)sulfonyl-3-indolyl]methyl]-5-oxopyrrolidine-1,2-dicarboxylic acid O1-tert-butyl ester O2-methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 526.177372481 u
Formula C27H30N2O7S
InChI InChI=1S/C27H30N2O7S/c1-17-10-12-20(13-11-17)37(33,34)28-16-19(21-8-6-7-9-22(21)28)14-18-15-23(25(31)35-5)29(24(18)30)26(32)36-27(2,3)4/h6-13,16,18,23H,14-15H2,1-5H3/t18?,23-/m0/s1
InChIKey KTHBRYMENLMJGV-IMMUGOHXSA-N
Molecular Weight 526.604 g/mol
SMILES C(N1C(C(CC2=CN(S(C3=CC=C(C=C3)C)(=O)=O)C3=C2C=CC=C3)C[C@]1(C(=O)OC)[H])=O)(OC(C)(C)C)=O