| SpectraBase Spectrum ID |
Lo5z7OI06KZ |
| Name |
2,2-Difluoro-4-[[[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-oxomethyl]amino]pentanedioic acid ditert-butyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
562.249057826 u |
| Formula |
C29H36F2N2O7 |
| InChI |
InChI=1S/C29H36F2N2O7/c1-27(2,3)39-24(35)22(17-29(30,31)25(36)40-28(4,5)6)32-23(34)20-13-15-21(16-14-20)33(7)26(37)38-18-19-11-9-8-10-12-19/h8-16,22H,17-18H2,1-7H3,(H,32,34) |
| InChIKey |
KRFVTOQEHATGOC-UHFFFAOYSA-N |
| Molecular Weight |
562.611 g/mol |
| SMILES |
C(CC(C(OC(C)(C)C)=O)NC(C1=CC=C(N(C(OCC2=CC=CC=C2)=O)C)C=C1)=O)(C(OC(C)(C)C)=O)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.963181 |
![2,2-Difluoro-4-[[[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-oxomethyl]amino]pentanedioic acid ditert-butyl ester](/api/spectrum/Lo5z7OI06KZ/structure.png?h=300&w=458 "2,2-Difluoro-4-[[[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-oxomethyl]amino]pentanedioic acid ditert-butyl ester")
