![Diisopropyl-[3-(L-1-(2-fluorobenzylamino)-4-methyl-1-oxopentan-2-yl)-thioureido]-(phenyl)-methylphosphonate](/api/spectrum/6K4nz5RBTiw/structure.png?h=300&w=458 "Diisopropyl-[3-(L-1-(2-fluorobenzylamino)-4-methyl-1-oxopentan-2-yl)-thioureido]-(phenyl)-methylphosphonate")
| SpectraBase Compound ID | KvIA20XVWjr |
|---|---|
| InChI | InChI=1S/C27H39FN3O4PS/c1-18(2)16-24(25(32)29-17-22-14-10-11-15-23(22)28)30-27(37)31-26(21-12-8-7-9-13-21)36(33,34-19(3)4)35-20(5)6/h7-15,18-20,24,26H,16-17H2,1-6H3,(H,29,32)(H2,30,31,37)/t24-,26?/m1/s1 |
| InChIKey | BQWBXCZBVDHXPA-RMVMEJTISA-N |
| Mol Weight | 551.7 g/mol |
| Molecular Formula | C27H39FN3O4PS |
| Exact Mass | 551.238293 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6K4nz5RBTiw |
|---|---|
| Name | Diisopropyl-[3-(L-1-(2-fluorobenzylamino)-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 | 551.238293079 u |
| Formula | C27H39FN3O4PS |
| InChI | InChI=1S/C27H39FN3O4PS/c1-18(2)16-24(25(32)29-17-22-14-10-11-15-23(22)28)30-27(37)31-26(21-12-8-7-9-13-21)36(33,34-19(3)4)35-20(5)6/h7-15,18-20,24,26H,16-17H2,1-6H3,(H,29,32)(H2,30,31,37)/t24-,26?/m1/s1 |
| InChIKey | BQWBXCZBVDHXPA-RMVMEJTISA-N |
| Molecular Weight | 551.658 g/mol |
| SMILES | C(NC(=S)N[C@](CC(C)C)(C(=O)NCC1=C(C=CC=C1)F)[H])(C1=CC=CC=C1)P(=O)(OC(C)C)OC(C)C |