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L-Isoleucine, N-benzyloxycarbonyl-, hexyl ester

View entire compound with spectra: 1 NMR

L-Isoleucine, N-benzyloxycarbonyl-, hexyl ester
SpectraBase Compound ID CwlMB46PFol
InChI InChI=1S/C20H31NO4/c1-4-6-7-11-14-24-19(22)18(16(3)5-2)21-20(23)25-15-17-12-9-8-10-13-17/h8-10,12-13,16,18H,4-7,11,14-15H2,1-3H3,(H,21,23)
InChIKey HXOLQTTYGOPBPY-UHFFFAOYSA-N
Mol Weight 349.47 g/mol
Molecular Formula C20H31NO4
Exact Mass 349.225308 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Fx27lgNk17T
Name L-Isoleucine, N-benzyloxycarbonyl-, hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 349.225308478 u
Formula C20H31NO4
InChI InChI=1S/C20H31NO4/c1-4-6-7-11-14-24-19(22)18(16(3)5-2)21-20(23)25-15-17-12-9-8-10-13-17/h8-10,12-13,16,18H,4-7,11,14-15H2,1-3H3,(H,21,23)
InChIKey HXOLQTTYGOPBPY-UHFFFAOYSA-N
Molecular Weight 349.471 g/mol
SMILES C(OCC1=CC=CC=C1)(NC(C(OCCCCCC)=O)C(C)CC)=O