| SpectraBase Spectrum ID |
1CDura94bIQ |
| Name |
[(1sr)-Benzyloxycarbonylamino-2-iodo-(4R)-methyl-5-oxopent-(2Z)-enyl]benzoic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
507.054267807 u |
| Formula |
C22H22INO5 |
| InChI |
InChI=1S/C22H22INO5/c1-15(13-25)12-19(23)20(17-8-10-18(11-9-17)21(26)28-2)24-22(27)29-14-16-6-4-3-5-7-16/h3-13,15,20H,14H2,1-2H3,(H,24,27)/b19-12-/t15-,20?/m1/s1 |
| InChIKey |
DTLGZDMDWGDDPY-KMBUEMFNSA-N |
| Molecular Weight |
507.324 g/mol |
| SMILES |
C(NC(C=1C=CC(C(OC)=O)=CC1)\C(I)=C\[C@](C=O)(C)[H])(=O)OCC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.916171 |
![[(1sr)-Benzyloxycarbonylamino-2-iodo-(4R)-methyl-5-oxopent-(2Z)-enyl]benzoic acid methyl ester](/api/spectrum/1CDura94bIQ/structure.png?h=300&w=458 "[(1sr)-Benzyloxycarbonylamino-2-iodo-(4R)-methyl-5-oxopent-(2Z)-enyl]benzoic acid methyl ester")
