![2-[N-(Benzyloxycarbonyl)-(R)-alanyl-(S)-alanylamino]-3-methylpentan-1-al](/api/spectrum/5TXIYnh7kWM/structure.png?h=300&w=458 "2-[N-(Benzyloxycarbonyl)-(R)-alanyl-(S)-alanylamino]-3-methylpentan-1-al")
| SpectraBase Compound ID | EBsSjxiYTom |
|---|---|
| InChI | InChI=1S/C20H29N3O5/c1-5-13(2)17(11-24)23-19(26)14(3)21-18(25)15(4)22-20(27)28-12-16-9-7-6-8-10-16/h6-11,13-15,17H,5,12H2,1-4H3,(H,21,25)(H,22,27)(H,23,26)/t13?,14-,15+,17?/m0/s1 |
| InChIKey | FCZDHQPVJHIADF-KRIMKBQASA-N |
| Mol Weight | 391.47 g/mol |
| Molecular Formula | C20H29N3O5 |
| Exact Mass | 391.210721 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5TXIYnh7kWM |
|---|---|
| Name | 2-[N-(Benzyloxycarbonyl)-(R)-alanyl-(S)-alanylamino]-3-methylpentan-1-al |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 391.210721041 u |
| Formula | C20H29N3O5 |
| InChI | InChI=1S/C20H29N3O5/c1-5-13(2)17(11-24)23-19(26)14(3)21-18(25)15(4)22-20(27)28-12-16-9-7-6-8-10-16/h6-11,13-15,17H,5,12H2,1-4H3,(H,21,25)(H,22,27)(H,23,26)/t13?,14-,15+,17?/m0/s1 |
| InChIKey | FCZDHQPVJHIADF-KRIMKBQASA-N |
| Molecular Weight | 391.468 g/mol |
| SMILES | C(NC(C=O)C(CC)C)([C@@](NC([C@](NC(=O)OCC1=CC=CC=C1)(C)[H])=O)(C)[H])=O |