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N-dansyl-glycinyl-valyl methylester

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

N-dansyl-glycinyl-valyl methylester
SpectraBase Compound ID BwQo6Y2UlCe
InChI InChI=1S/C20H27N3O5S/c1-13(2)19(20(25)28-5)22-18(24)12-21-29(26,27)17-11-7-8-14-15(17)9-6-10-16(14)23(3)4/h6-11,13,19,21H,12H2,1-5H3,(H,22,24)
InChIKey BFRGNACZZVAKPH-UHFFFAOYSA-N
Mol Weight 421.51 g/mol
Molecular Formula C20H27N3O5S
Exact Mass 421.167142 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FYCxssJS3hm
Name N-Dansyl-glycinyl-valyl methylester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 421.167142150 u
Formula C20H27N3O5S
InChI InChI=1S/C20H27N3O5S/c1-13(2)19(20(25)28-5)22-18(24)12-21-29(26,27)17-11-7-8-14-15(17)9-6-10-16(14)23(3)4/h6-11,13,19,21H,12H2,1-5H3,(H,22,24)
InChIKey BFRGNACZZVAKPH-UHFFFAOYSA-N
Molecular Weight 421.512 g/mol
SMILES C=1(S(NCC(NC(C(=O)OC)C(C)C)=O)(=O)=O)C=2C(=C(N(C)C)C=CC2)C=CC1