| SpectraBase Compound ID | 8f7KbdMLp5m |
|---|---|
| InChI | InChI=1S/C16H21NO6/c1-16(2,3)23-15(22)17-12(14(20)21)11(13(18)19)9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)/t11?,12-/m0/s1 |
| InChIKey | BKGXYBWSQMBZEZ-KIYNQFGBSA-N |
| Mol Weight | 323.35 g/mol |
| Molecular Formula | C16H21NO6 |
| Exact Mass | 323.136887 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5dIjZZQovwh |
|---|---|
| Name | T-boc-.beta.-Benzyl-L-aspartic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 323.136887394 u |
| Formula | C16H21NO6 |
| InChI | InChI=1S/C16H21NO6/c1-16(2,3)23-15(22)17-12(14(20)21)11(13(18)19)9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)/t11?,12-/m0/s1 |
| InChIKey | BKGXYBWSQMBZEZ-KIYNQFGBSA-N |
| Molecular Weight | 323.345 g/mol |
| SMILES | C1=CC=C(C=C1)CC([C@](NC(OC(C)(C)C)=O)(C(O)=O)[H])C(O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.941305 |