![N,N-Bis[(S)-1-(ethoxycarbonyl)-2-phenylethyl]-(2S/R,3S/R)-3-hydroxy-2-(tosylamino)succinic diamide](/api/spectrum/1dDjyVCujy1/structure.png?h=300&w=458 "N,N-Bis[(S)-1-(ethoxycarbonyl)-2-phenylethyl]-(2S/R,3S/R)-3-hydroxy-2-(tosylamino)succinic diamide")
| SpectraBase Compound ID | BvvJr1afUIo |
|---|---|
| InChI | InChI=1S/C33H39N3O9S/c1-4-44-32(40)26(20-23-12-8-6-9-13-23)36(27(33(41)45-5-2)21-24-14-10-7-11-15-24)31(39)28(29(37)30(34)38)35-46(42,43)25-18-16-22(3)17-19-25/h6-19,26-29,35,37H,4-5,20-21H2,1-3H3,(H2,34,38)/t26-,27-,28+,29+/m1/s1 |
| InChIKey | GZMCVYRZWRCYRH-GKQHHHCTSA-N |
| Mol Weight | 653.7 g/mol |
| Molecular Formula | C33H39N3O9S |
| Exact Mass | 653.240701 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1dDjyVCujy1 |
|---|---|
| Name | N,N-bis[(S)-1-(Ethoxycarbonyl)-2-phenylethyl]-(2S/R,3S/R)-3-hydroxy-2-(tosylamino)succinic diamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 653.240701013 u |
| Formula | C33H39N3O9S |
| InChI | InChI=1S/C33H39N3O9S/c1-4-44-32(40)26(20-23-12-8-6-9-13-23)36(27(33(41)45-5-2)21-24-14-10-7-11-15-24)31(39)28(29(37)30(34)38)35-46(42,43)25-18-16-22(3)17-19-25/h6-19,26-29,35,37H,4-5,20-21H2,1-3H3,(H2,34,38)/t26-,27-,28+,29+/m1/s1 |
| InChIKey | GZMCVYRZWRCYRH-GKQHHHCTSA-N |
| Molecular Weight | 653.747 g/mol |
| SMILES | [C@](NS(C=1C=CC(=CC1)C)(=O)=O)(C(N([C@@](C(=O)OCC)(CC1=CC=CC=C1)[H])[C@@](C(=O)OCC)(CC=1C=CC=CC1)[H])=O)([C@@](C(=O)N)(O)[H])[H] |