![Methyl (1S,2R)-(-)-1-[N-(benzyloxycarbonyl)amino]-2-carboxycyclopropyl-1-carbonyl-N-[(R)-2-phenylglycinate]](/api/spectrum/K6DyjGedgzW/structure.png?h=300&w=458 "Methyl (1S,2R)-(-)-1-[N-(benzyloxycarbonyl)amino]-2-carboxycyclopropyl-1-carbonyl-N-[(R)-2-phenylglycinate]")
| SpectraBase Compound ID | BdJBTYQEw8T |
|---|---|
| InChI | InChI=1S/C22H22N2O7/c1-30-19(27)17(15-10-6-3-7-11-15)23-20(28)22(12-16(22)18(25)26)24-21(29)31-13-14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3,(H,23,28)(H,24,29)(H,25,26)/t16-,17+,22-/m0/s1 |
| InChIKey | DWCLYQUHWNKWHR-JKSBSHDWSA-N |
| Mol Weight | 426.43 g/mol |
| Molecular Formula | C22H22N2O7 |
| Exact Mass | 426.142701 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | K6DyjGedgzW |
|---|---|
| Name | Methyl (1S,2R)-(-)-1-[N-(benzyloxycarbonyl)amino]-2-carboxycyclopropyl-1-carbonyl-N-[(R)-2-phenylglycinate] |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 426.142701049 u |
| Formula | C22H22N2O7 |
| InChI | InChI=1S/C22H22N2O7/c1-30-19(27)17(15-10-6-3-7-11-15)23-20(28)22(12-16(22)18(25)26)24-21(29)31-13-14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3,(H,23,28)(H,24,29)(H,25,26)/t16-,17+,22-/m0/s1 |
| InChIKey | DWCLYQUHWNKWHR-JKSBSHDWSA-N |
| Molecular Weight | 426.425 g/mol |
| SMILES | [C@]1([C@](C(=O)O)(C1)[H])(C(N[C@@](C(=O)OC)(C=1C=CC=CC1)[H])=O)NC(=O)OCC=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.975113 |