| SpectraBase Compound ID | 2pCEPYaSw11 |
|---|---|
| InChI | InChI=1S/C30H38N2O4S/c1-20-13-15-23(16-14-20)37(35,36)32-26(17-21-11-9-8-10-12-21)28(34)31-25-19-22(29(2,3)4)18-24(27(25)33)30(5,6)7/h8-16,18-19,26,32-33H,17H2,1-7H3,(H,31,34)/t26-/m0/s1 |
| InChIKey | WJXRJEXQGHZOMC-SANMLTNESA-N |
| Mol Weight | 522.7 g/mol |
| Molecular Formula | C30H38N2O4S |
| Exact Mass | 522.255229 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KCCODiqWmrZ |
|---|---|
| Name | N-( p-Toluenesulfonyl)-L-phenylalanine-3,5-ditert-butyl-2-phenolamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 522.255228882 u |
| Formula | C30H38N2O4S |
| InChI | InChI=1S/C30H38N2O4S/c1-20-13-15-23(16-14-20)37(35,36)32-26(17-21-11-9-8-10-12-21)28(34)31-25-19-22(29(2,3)4)18-24(27(25)33)30(5,6)7/h8-16,18-19,26,32-33H,17H2,1-7H3,(H,31,34)/t26-/m0/s1 |
| InChIKey | WJXRJEXQGHZOMC-SANMLTNESA-N |
| Molecular Weight | 522.704 g/mol |
| SMILES | [C@](NS(=O)(C=1C=CC(=CC1)C)=O)(C(=O)NC1=C(C(C(C)(C)C)=CC(C(C)(C)C)=C1)O)(CC1=CC=CC=C1)[H] |