![Diisopropyl-[3-(L-1-benzylamino-3,3-dimethyl-1-oxobutan-2-yl)-thioureido]-(phehyl)-methylphosphonate](/api/spectrum/1oOrU54Qa8r/structure.png?h=300&w=458 "Diisopropyl-[3-(L-1-benzylamino-3,3-dimethyl-1-oxobutan-2-yl)-thioureido]-(phehyl)-methylphosphonate")
| SpectraBase Compound ID | Eq3W76U2Sok |
|---|---|
| InChI | InChI=1S/C27H40N3O4PS/c1-19(2)33-35(32,34-20(3)4)25(22-16-12-9-13-17-22)30-26(36)29-23(27(5,6)7)24(31)28-18-21-14-10-8-11-15-21/h8-17,19-20,23,25H,18H2,1-7H3,(H,28,31)(H2,29,30,36)/t23-,25?/m0/s1 |
| InChIKey | QQHRINOABOGWJY-LFQPHHBNSA-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 | 1oOrU54Qa8r |
|---|---|
| Name | Diisopropyl-[3-(L-1-benzylamino-3,3-dimethyl-1-oxobutan-2-yl)-thioureido]-(phehyl)-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/c1-19(2)33-35(32,34-20(3)4)25(22-16-12-9-13-17-22)30-26(36)29-23(27(5,6)7)24(31)28-18-21-14-10-8-11-15-21/h8-17,19-20,23,25H,18H2,1-7H3,(H,28,31)(H2,29,30,36)/t23-,25?/m0/s1 |
| InChIKey | QQHRINOABOGWJY-LFQPHHBNSA-N |
| Molecular Weight | 533.668 g/mol |
| SMILES | C(NC(=S)N[C@](C(C)(C)C)(C(=O)NCC1=CC=CC=C1)[H])(C1=CC=CC=C1)P(=O)(OC(C)C)OC(C)C |