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N(.alpha.)-p-Toluenesulfonyl-L-histidine, methyl ester

View entire compound with spectra: 1 NMR

N(.alpha.)-p-Toluenesulfonyl-L-histidine, methyl ester
SpectraBase Compound ID CPMVivkjaYG
InChI InChI=1S/C14H17N3O4S/c1-10-3-5-12(6-4-10)22(19,20)17-13(14(18)21-2)7-11-8-15-9-16-11/h3-6,8-9,13,17H,7H2,1-2H3,(H,15,16)/t13-/m0/s1
InChIKey XNHPTZREMCHGEA-ZDUSSCGKSA-N
Mol Weight 323.37 g/mol
Molecular Formula C14H17N3O4S
Exact Mass 323.093977 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ky6T2oAqzq3
Name N(.alpha.)-p-Toluenesulfonyl-L-histidine, methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 323.093977209 u
Formula C14H17N3O4S
InChI InChI=1S/C14H17N3O4S/c1-10-3-5-12(6-4-10)22(19,20)17-13(14(18)21-2)7-11-8-15-9-16-11/h3-6,8-9,13,17H,7H2,1-2H3,(H,15,16)/t13-/m0/s1
InChIKey XNHPTZREMCHGEA-ZDUSSCGKSA-N
Molecular Weight 323.367 g/mol
SMILES C=1(N=CNC1)C[C@@](C(OC)=O)(NS(=O)(=O)C1=CC=C(C=C1)C)[H]