| SpectraBase Compound ID | 2LBqqS1T7mt |
|---|---|
| InChI | InChI=1S/C23H36N2O7S/c1-8-31-20(26)14-17(15-9-10-18(29-5)19(13-15)30-6)24-21(27)16(11-12-33-7)25-22(28)32-23(2,3)4/h9-10,13,16-17H,8,11-12,14H2,1-7H3,(H,24,27)(H,25,28) |
| InChIKey | IFKJGTGNOXUNCK-UHFFFAOYSA-N |
| Mol Weight | 484.6 g/mol |
| Molecular Formula | C23H36N2O7S |
| Exact Mass | 484.224323 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GL7J6PSMayI |
|---|---|
| Name | 3-(2-Tert-butoxycarbonylamino-4-methylsulfanyl-butyrylamino)-3-(3,4-dimethoxy-phenyl)- propionic acid ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 484.224322674 u |
| Formula | C23H36N2O7S |
| InChI | InChI=1S/C23H36N2O7S/c1-8-31-20(26)14-17(15-9-10-18(29-5)19(13-15)30-6)24-21(27)16(11-12-33-7)25-22(28)32-23(2,3)4/h9-10,13,16-17H,8,11-12,14H2,1-7H3,(H,24,27)(H,25,28) |
| InChIKey | IFKJGTGNOXUNCK-UHFFFAOYSA-N |
| Molecular Weight | 484.608 g/mol |
| SMILES | C(NC(C(NC(CC(=O)OCC)C1=CC(OC)=C(C=C1)OC)=O)CCSC)(OC(C)(C)C)=O |