| SpectraBase Compound ID | 1TPONl3R2xi |
|---|---|
| InChI | InChI=1S/C13H20N2O3S/c1-18-13(17)11(6-10-19-2)14-12(16)5-9-15-7-3-4-8-15/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,14,16)/t11-/m0/s1 |
| InChIKey | XBTFSFVHNSOUNY-NSHDSACASA-N |
| Mol Weight | 284.37 g/mol |
| Molecular Formula | C13H20N2O3S |
| Exact Mass | 284.119464 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HkpoI9YGxEC |
|---|---|
| Name | (2S)-4-(Methylthio)-2-(3-pyrrol-1-ylpropanoylamino)butyric acid methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 284.119463683 u |
| Formula | C13H20N2O3S |
| InChI | InChI=1S/C13H20N2O3S/c1-18-13(17)11(6-10-19-2)14-12(16)5-9-15-7-3-4-8-15/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,14,16)/t11-/m0/s1 |
| InChIKey | XBTFSFVHNSOUNY-NSHDSACASA-N |
| SMILES | C=1N(C=CC1)CCC(N[C@](C(=O)OC)(CCSC)[H])=O |