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Valine, 2,3-didehydro-N-[2,3-didehydro-S-methyl-N-(phenylacetyl)cysteinyl]-, phenylmethyl ester

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Valine, 2,3-didehydro-N-[2,3-didehydro-S-methyl-N-(phenylacetyl)cysteinyl]-, phenylmethyl ester
SpectraBase Compound ID HeRyELaoSPE
InChI InChI=1S/C24H26N2O4S/c1-16(2)22(24(29)30-15-18-9-6-5-7-10-18)26-23(28)17(3)25-21(27)14-19-11-8-12-20(13-19)31-4/h5-13H,3,14-15H2,1-2,4H3,(H,25,27)(H,26,28)
InChIKey UASJJYGMOANVGD-UHFFFAOYSA-N
Mol Weight 438.54 g/mol
Molecular Formula C24H26N2O4S
Exact Mass 438.161328 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID B0Lr8muM3IM
Name Valine, 2,3-didehydro-N-[2,3-didehydro-S-methyl-N-(phenylacetyl)cysteinyl]-, phenylmethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 438.161328495 u
Formula C24H26N2O4S
InChI InChI=1S/C24H26N2O4S/c1-16(2)22(24(29)30-15-18-9-6-5-7-10-18)26-23(28)17(3)25-21(27)14-19-11-8-12-20(13-19)31-4/h5-13H,3,14-15H2,1-2,4H3,(H,25,27)(H,26,28)
InChIKey UASJJYGMOANVGD-UHFFFAOYSA-N
Molecular Weight 438.542 g/mol
SMILES C(NC(C(NC(=O)CC=1C=C(SC)C=CC1)=C)=O)(C(OCC=1C=CC=CC1)=O)=C(C)C