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L-Isoleucine, N-(2-chloroethoxycarbonyl)-, undecyl ester

View entire compound with spectra: 1 NMR

L-Isoleucine, N-(2-chloroethoxycarbonyl)-, undecyl ester
SpectraBase Compound ID AKCUBnvH0OM
InChI InChI=1S/C20H38ClNO4/c1-4-6-7-8-9-10-11-12-13-15-25-19(23)18(17(3)5-2)22-20(24)26-16-14-21/h17-18H,4-16H2,1-3H3,(H,22,24)
InChIKey INKJQZAXVXEHHC-UHFFFAOYSA-N
Mol Weight 392.0 g/mol
Molecular Formula C20H38ClNO4
Exact Mass 391.248936 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Fu4L3hq946D
Name L-Isoleucine, N-(2-chloroethoxycarbonyl)-, undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 391.248936404 u
Formula C20H38ClNO4
InChI InChI=1S/C20H38ClNO4/c1-4-6-7-8-9-10-11-12-13-15-25-19(23)18(17(3)5-2)22-20(24)26-16-14-21/h17-18H,4-16H2,1-3H3,(H,22,24)
InChIKey INKJQZAXVXEHHC-UHFFFAOYSA-N
Molecular Weight 391.980 g/mol
SMILES C(CCOC(C(NC(=O)OCCCl)C(C)CC)=O)CCCCCCCC