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

View entire compound with spectra: 1 NMR

L-Isoleucine, N-(2-chloroethoxycarbonyl)-, dodecyl ester
SpectraBase Compound ID Cpy8gjT6Gpc
InChI InChI=1S/C21H40ClNO4/c1-4-6-7-8-9-10-11-12-13-14-16-26-20(24)19(18(3)5-2)23-21(25)27-17-15-22/h18-19H,4-17H2,1-3H3,(H,23,25)
InChIKey XWGWUYLVYMPQHI-UHFFFAOYSA-N
Mol Weight 406.0 g/mol
Molecular Formula C21H40ClNO4
Exact Mass 405.264586 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3Iq5xapzXe0
Name L-Isoleucine, N-(2-chloroethoxycarbonyl)-, dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 405.264586468 u
Formula C21H40ClNO4
InChI InChI=1S/C21H40ClNO4/c1-4-6-7-8-9-10-11-12-13-14-16-26-20(24)19(18(3)5-2)23-21(25)27-17-15-22/h18-19H,4-17H2,1-3H3,(H,23,25)
InChIKey XWGWUYLVYMPQHI-UHFFFAOYSA-N
Molecular Weight 406.007 g/mol
SMILES C(COC(C(NC(=O)OCCCl)C(C)CC)=O)CCCCCCCCCC