![2-[N-(Benzyloxycarbonyl)-(S)-phenylalanylamino]-4-methylpentan-1-al](/api/spectrum/3ip1GOYfYSj/structure.png?h=300&w=458 "2-[N-(Benzyloxycarbonyl)-(S)-phenylalanylamino]-4-methylpentan-1-al")
| SpectraBase Compound ID | 9GThnz3c3qt |
|---|---|
| InChI | InChI=1S/C23H28N2O4/c1-17(2)13-20(15-26)24-22(27)21(14-18-9-5-3-6-10-18)25-23(28)29-16-19-11-7-4-8-12-19/h3-12,15,17,20-21H,13-14,16H2,1-2H3,(H,24,27)(H,25,28)/t20?,21-/m0/s1 |
| InChIKey | IMAAXFDGDRKJNX-LBAQZLPGSA-N |
| Mol Weight | 396.49 g/mol |
| Molecular Formula | C23H28N2O4 |
| Exact Mass | 396.204907 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3ip1GOYfYSj |
|---|---|
| Name | 2-[N-(Benzyloxycarbonyl)-(S)-phenylalanylamino]-4-methylpentan-1-al |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 396.204907386 u |
| Formula | C23H28N2O4 |
| InChI | InChI=1S/C23H28N2O4/c1-17(2)13-20(15-26)24-22(27)21(14-18-9-5-3-6-10-18)25-23(28)29-16-19-11-7-4-8-12-19/h3-12,15,17,20-21H,13-14,16H2,1-2H3,(H,24,27)(H,25,28)/t20?,21-/m0/s1 |
| InChIKey | IMAAXFDGDRKJNX-LBAQZLPGSA-N |
| Molecular Weight | 396.487 g/mol |
| SMILES | C([C@@](NC(=O)OCC=1C=CC=CC1)(CC=1C=CC=CC1)[H])(NC(C=O)CC(C)C)=O |