![Dipropyl-[3-(L-1-benzylamino-4-methyl-1-oxopentan-2-yl)-thioureido]-(phenyl)-methylphosphonate](/api/spectrum/3mx5zfi6o9F/structure.png?h=300&w=458 "Dipropyl-[3-(L-1-benzylamino-4-methyl-1-oxopentan-2-yl)-thioureido]-(phenyl)-methylphosphonate")
| SpectraBase Compound ID | DBLC6vGYTBl |
|---|---|
| InChI | InChI=1S/C27H40N3O4PS/c1-5-17-33-35(32,34-18-6-2)26(23-15-11-8-12-16-23)30-27(36)29-24(19-21(3)4)25(31)28-20-22-13-9-7-10-14-22/h7-16,21,24,26H,5-6,17-20H2,1-4H3,(H,28,31)(H2,29,30,36)/t24-,26?/m1/s1 |
| InChIKey | ZRFXDZWKMZPKCT-RMVMEJTISA-N |
| Mol Weight | 533.7 g/mol |
| Molecular Formula | C27H40N3O4PS |
| Exact Mass | 533.247715 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3mx5zfi6o9F |
|---|---|
| Name | Dipropyl-[3-(L-1-benzylamino-4-methyl-1-oxopentan-2-yl)-thioureido]-(phenyl)-methylphosphonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 533.247714948 u |
| Formula | C27H40N3O4PS |
| InChI | InChI=1S/C27H40N3O4PS/c1-5-17-33-35(32,34-18-6-2)26(23-15-11-8-12-16-23)30-27(36)29-24(19-21(3)4)25(31)28-20-22-13-9-7-10-14-22/h7-16,21,24,26H,5-6,17-20H2,1-4H3,(H,28,31)(H2,29,30,36)/t24-,26?/m1/s1 |
| InChIKey | ZRFXDZWKMZPKCT-RMVMEJTISA-N |
| Molecular Weight | 533.668 g/mol |
| SMILES | C(NC(=S)N[C@](CC(C)C)(C(=O)NCC1=CC=CC=C1)[H])(C1=CC=CC=C1)P(=O)(OCCC)OCCC |