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leu-trp, N-(Isopropyloxycarbonyl)-, methyl ester (isomer 2)

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leu-trp, N-(Isopropyloxycarbonyl)-, methyl ester (isomer 2)
SpectraBase Compound ID DpUebIPXmyf
InChI InChI=1S/C22H31N3O5/c1-13(2)10-18(25-22(28)30-14(3)4)20(26)24-19(21(27)29-5)11-15-12-23-17-9-7-6-8-16(15)17/h6-9,12-14,18-19,23H,10-11H2,1-5H3,(H,24,26)(H,25,28)
InChIKey MFKLAVIAKVKBDS-UHFFFAOYSA-N
Mol Weight 417.51 g/mol
Molecular Formula C22H31N3O5
Exact Mass 417.226371 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6mzl28aEzSk
Name leu-trp, N-(Isopropyloxycarbonyl)-, methyl ester (isomer 2)
Comments Computed using HOSE algorithm
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Exact Mass 417.226371105 u
Formula C22H31N3O5
InChI InChI=1S/C22H31N3O5/c1-13(2)10-18(25-22(28)30-14(3)4)20(26)24-19(21(27)29-5)11-15-12-23-17-9-7-6-8-16(15)17/h6-9,12-14,18-19,23H,10-11H2,1-5H3,(H,24,26)(H,25,28)
InChIKey MFKLAVIAKVKBDS-UHFFFAOYSA-N
Molecular Weight 417.506 g/mol
SMILES C1(=CNC2=C1C=CC=C2)CC(NC(C(CC(C)C)NC(OC(C)C)=O)=O)C(=O)OC