![tert-butyl 2-[[(2R)-2-anilino-5-cyano-pentanoyl]amino]-4-methylsulfanyl-butanoate](/api/spectrum/EvANKFn6E5C/structure.png?h=300&w=458 "tert-butyl 2-[[(2R)-2-anilino-5-cyano-pentanoyl]amino]-4-methylsulfanyl-butanoate")
| SpectraBase Compound ID | LtkFYeW8cPq |
|---|---|
| InChI | InChI=1S/C21H31N3O3S/c1-21(2,3)27-20(26)18(13-15-28-4)24-19(25)17(12-8-9-14-22)23-16-10-6-5-7-11-16/h5-7,10-11,17-18,23H,8-9,12-13,15H2,1-4H3,(H,24,25)/t17-,18?/m1/s1 |
| InChIKey | UNFAPXPJYNQKOE-QNSVNVJESA-N |
| Mol Weight | 405.56 g/mol |
| Molecular Formula | C21H31N3O3S |
| Exact Mass | 405.208613 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | EvANKFn6E5C |
|---|---|
| Name | tert-butyl 2-[[(2R)-2-anilino-5-cyano-pentanoyl]amino]-4-methylsulfanyl-butanoate |
| Appearance | Yellow oily liquid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C21H31N3O3S |
| InChI | InChI=1S/C21H31N3O3S/c1-21(2,3)27-20(26)18(13-15-28-4)24-19(25)17(12-8-9-14-22)23-16-10-6-5-7-11-16/h5-7,10-11,17-18,23H,8-9,12-13,15H2,1-4H3,(H,24,25)/t17-,18?/m1/s1 |
| InChIKey | UNFAPXPJYNQKOE-QNSVNVJESA-N |
| Instrument Name | LRMS |
| Ionization Type | EI |
| Molecular Weight | 405.557 g/mol |
| SMILES | N([C@@](C(=O)NC(C(OC(C)(C)C)=O)CCSC)(CCCC#N)[H])c1ccccc1 |
| SPLASH | splash10-0a4i-0290100000-292bce358137cb9089aa |
| Sample Comments | dr = 1:1 |
| Source of Spectrum | CN114478380A |
| Wiley ID | 1884292 |