| SpectraBase Spectrum ID |
GIMBn0hPImh |
| Name |
Benzenebutanoic acid, 5-(acetyloxy)-.alpha.,2-bis[(methoxycarbonyl)amino]-.gamma.-oxo-, methyl ester, (S)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
396.116880223 u |
| Formula |
C17H20N2O9 |
| InChI |
InChI=1S/C17H20N2O9/c1-9(20)28-10-5-6-12(18-16(23)26-3)11(7-10)14(21)8-13(15(22)25-2)19-17(24)27-4/h5-7,13H,8H2,1-4H3,(H,18,23)(H,19,24)/t13-/m0/s1 |
| InChIKey |
QURKJHVVXVRFNE-ZDUSSCGKSA-N |
| Molecular Weight |
396.352 g/mol |
| SMILES |
C=1(C(C[C@](NC(=O)OC)(C(=O)OC)[H])=O)C(NC(=O)OC)=CC=C(C1)OC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.985232 |
![Benzenebutanoic acid, 5-(acetyloxy)-.alpha.,2-bis[(methoxycarbonyl)amino]-.gamma.-oxo-, methyl ester, (S)-](/api/spectrum/GIMBn0hPImh/structure.png?h=300&w=458 "Benzenebutanoic acid, 5-(acetyloxy)-.alpha.,2-bis[(methoxycarbonyl)amino]-.gamma.-oxo-, methyl ester, (S)-")
