| SpectraBase Compound ID | HQb7A4m6RVD |
|---|---|
| InChI | InChI=1S/C19H32N2O7/c1-11-10-19(11,15(24)26-8)21-14(23)12(9-13(22)27-17(2,3)4)20-16(25)28-18(5,6)7/h11-12H,9-10H2,1-8H3,(H,20,25)(H,21,23)/t11-,12-,19+/m0/s1 |
| InChIKey | QASULDDAZPYKDO-SYTFOFBDSA-N |
| Mol Weight | 400.5 g/mol |
| Molecular Formula | C19H32N2O7 |
| Exact Mass | 400.220951 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LFSGTgoDfMi |
|---|---|
| Name | N-(Tert-butyloxycarbonyl)-(.beta.-tert-butyl ester)-L-aspartyl-(E)-1-amino-2-methylcyclopropanecarboxylic acid methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.220951371 u |
| Formula | C19H32N2O7 |
| InChI | InChI=1S/C19H32N2O7/c1-11-10-19(11,15(24)26-8)21-14(23)12(9-13(22)27-17(2,3)4)20-16(25)28-18(5,6)7/h11-12H,9-10H2,1-8H3,(H,20,25)(H,21,23)/t11-,12-,19+/m0/s1 |
| InChIKey | QASULDDAZPYKDO-SYTFOFBDSA-N |
| Molecular Weight | 400.472 g/mol |
| SMILES | [C@@]1(C[C@@]1(C)[H])(NC([C@](CC(OC(C)(C)C)=O)(NC(OC(C)(C)C)=O)[H])=O)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.935305 |