![N-[N2-carboxy-N5-(nitroamidino)-L-ornithyl]leucine, ethyl N2-p-nitrobenzyl ester](/api/spectrum/G8jgaRbZV35/structure.png?h=300&w=458 "N-[N2-carboxy-N5-(nitroamidino)-L-ornithyl]leucine, ethyl N2-p-nitrobenzyl ester")
| SpectraBase Compound ID | 3UuOwN7pAKV |
|---|---|
| InChI | InChI=1S/C22H33N7O9/c1-4-37-20(31)18(12-14(2)3)25-19(30)17(6-5-11-24-21(23)27-29(35)36)26-22(32)38-13-15-7-9-16(10-8-15)28(33)34/h7-10,14,17-18H,4-6,11-13H2,1-3H3,(H,25,30)(H,26,32)(H3,23,24,27) |
| InChIKey | UQCHZBPXEYMEEQ-UHFFFAOYSA-N |
| Mol Weight | 539.5 g/mol |
| Molecular Formula | C22H33N7O9 |
| Exact Mass | 539.233976 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | G8jgaRbZV35 |
|---|---|
| Name | N-[N2-Carboxy-N5-(nitroamidino)-L-ornithyl]leucine, ethyl N2-p-nitrobenzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 539.233975662 u |
| Formula | C22H33N7O9 |
| InChI | InChI=1S/C22H33N7O9/c1-4-37-20(31)18(12-14(2)3)25-19(30)17(6-5-11-24-21(23)27-29(35)36)26-22(32)38-13-15-7-9-16(10-8-15)28(33)34/h7-10,14,17-18H,4-6,11-13H2,1-3H3,(H,25,30)(H,26,32)(H3,23,24,27) |
| InChIKey | UQCHZBPXEYMEEQ-UHFFFAOYSA-N |
| Molecular Weight | 539.546 g/mol |
| SMILES | N(C(OCC1=CC=C(C=C1)N(=O)=O)=O)C(CCCNC(NN(=O)=O)=N)C(NC(CC(C)C)C(OCC)=O)=O |