![Diethyl N-{p-[(3-amino-2-mercaptopropyl)amino]benzoyl}glutamate](/api/spectrum/KUKPehTtloy/structure.png?h=300&w=458 "Diethyl N-{p-[(3-amino-2-mercaptopropyl)amino]benzoyl}glutamate")
| SpectraBase Compound ID | 2YqMRJ3w1x3 |
|---|---|
| InChI | InChI=1S/C19H29N3O5S/c1-3-26-17(23)10-9-16(19(25)27-4-2)22-18(24)13-5-7-14(8-6-13)21-12-15(28)11-20/h5-8,15-16,21,28H,3-4,9-12,20H2,1-2H3,(H,22,24)/t15?,16-/m0/s1 |
| InChIKey | YVNKEJJQHHOMMV-LYKKTTPLSA-N |
| Mol Weight | 411.52 g/mol |
| Molecular Formula | C19H29N3O5S |
| Exact Mass | 411.182792 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KUKPehTtloy |
|---|---|
| Name | Diethyl N-{p-[(3-amino-2-mercaptopropyl)amino]benzoyl}glutamate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 411.182792215 u |
| Formula | C19H29N3O5S |
| InChI | InChI=1S/C19H29N3O5S/c1-3-26-17(23)10-9-16(19(25)27-4-2)22-18(24)13-5-7-14(8-6-13)21-12-15(28)11-20/h5-8,15-16,21,28H,3-4,9-12,20H2,1-2H3,(H,22,24)/t15?,16-/m0/s1 |
| InChIKey | YVNKEJJQHHOMMV-LYKKTTPLSA-N |
| Molecular Weight | 411.517 g/mol |
| SMILES | C(N[C@](C(=O)OCC)(CCC(=O)OCC)[H])(C=1C=CC(NCC(S)CN)=CC1)=O |