![Diisopropyl-[3-(L-1-benzylamino-4-methyl-1-oxopentan-2-yl)-thioureido]-(phenyl)-methylphosphonate](/api/spectrum/9Q6BOfl28Mn/structure.png?h=300&w=458 "Diisopropyl-[3-(L-1-benzylamino-4-methyl-1-oxopentan-2-yl)-thioureido]-(phenyl)-methylphosphonate")
| SpectraBase Compound ID | CCIBCRrpS1k |
|---|---|
| InChI | InChI=1S/C27H40N3O4PS/c1-19(2)17-24(25(31)28-18-22-13-9-7-10-14-22)29-27(36)30-26(23-15-11-8-12-16-23)35(32,33-20(3)4)34-21(5)6/h7-16,19-21,24,26H,17-18H2,1-6H3,(H,28,31)(H2,29,30,36)/t24-,26?/m1/s1 |
| InChIKey | INRXFDAMLGPTEE-RMVMEJTISA-N |
| Mol Weight | 533.7 g/mol |
| Molecular Formula | C27H40N3O4PS |
| Exact Mass | 533.247715 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 9Q6BOfl28Mn |
|---|---|
| Name | Diisopropyl-[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/c1-19(2)17-24(25(31)28-18-22-13-9-7-10-14-22)29-27(36)30-26(23-15-11-8-12-16-23)35(32,33-20(3)4)34-21(5)6/h7-16,19-21,24,26H,17-18H2,1-6H3,(H,28,31)(H2,29,30,36)/t24-,26?/m1/s1 |
| InChIKey | INRXFDAMLGPTEE-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)(OC(C)C)OC(C)C |