![benzyl (1S)-1-({[(1S)-1-(aminocarbonyl)-2-methylpropyl]amino}carbonyl)-3-(methylsulfanyl)propylcarbamate](/api/spectrum/GSIzSwdVWkd/structure.png?h=300&w=458 "benzyl (1S)-1-({[(1S)-1-(aminocarbonyl)-2-methylpropyl]amino}carbonyl)-3-(methylsulfanyl)propylcarbamate")
| SpectraBase Compound ID | 43b625LZrXu |
|---|---|
| InChI | InChI=1S/C18H27N3O4S/c1-12(2)15(16(19)22)21-17(23)14(9-10-26-3)20-18(24)25-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H2,19,22)(H,20,24)(H,21,23) |
| InChIKey | HCTZCPSCWLDDGG-UHFFFAOYSA-N |
| Mol Weight | 381.49 g/mol |
| Molecular Formula | C18H27N3O4S |
| Exact Mass | 381.172228 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GSIzSwdVWkd |
|---|---|
| Name | Benzyl (1S)-1-({[(1S)-1-(aminocarbonyl)-2-methylpropyl]amino}carbonyl)-3-(methylsulfanyl)propylcarbamate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 381.172227531 u |
| Formula | C18H27N3O4S |
| InChI | InChI=1S/C18H27N3O4S/c1-12(2)15(16(19)22)21-17(23)14(9-10-26-3)20-18(24)25-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H2,19,22)(H,20,24)(H,21,23) |
| InChIKey | HCTZCPSCWLDDGG-UHFFFAOYSA-N |
| Molecular Weight | 381.491 g/mol |
| SMILES | N(C(=O)OCC1=CC=CC=C1)C(C(NC(C(=O)N)C(C)C)=O)CCSC |