| SpectraBase Compound ID | L0k3zNWyoRb |
|---|---|
| InChI | InChI=1S/C27H36N4O5S/c1-18(2)24(31-23(32)14-29-25(33)19(3)28)26(34)30-22(17-37-16-21-12-8-5-9-13-21)27(35)36-15-20-10-6-4-7-11-20/h4-13,18-19,22,24H,14-17,28H2,1-3H3,(H,29,33)(H,30,34)(H,31,32) |
| InChIKey | DIDXMOQEILWNSK-UHFFFAOYSA-N |
| Mol Weight | 528.7 g/mol |
| Molecular Formula | C27H36N4O5S |
| Exact Mass | 528.240641 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AqhFxlrDDyt |
|---|---|
| Name | L-Alaninylglycinyl-L-valinyl-S-benzylcysteine, benzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 528.240641444 u |
| Formula | C27H36N4O5S |
| InChI | InChI=1S/C27H36N4O5S/c1-18(2)24(31-23(32)14-29-25(33)19(3)28)26(34)30-22(17-37-16-21-12-8-5-9-13-21)27(35)36-15-20-10-6-4-7-11-20/h4-13,18-19,22,24H,14-17,28H2,1-3H3,(H,29,33)(H,30,34)(H,31,32) |
| InChIKey | DIDXMOQEILWNSK-UHFFFAOYSA-N |
| Molecular Weight | 528.668 g/mol |
| SMILES | C(SCC(C(OCC1=CC=CC=C1)=O)NC(=O)C(NC(=O)CNC(C(C)N)=O)C(C)C)C1=CC=CC=C1 |