| SpectraBase Spectrum ID |
C3k4baO7y5i |
| Name |
.beta.-Alanyl-.beta.-alanine, N-neopentyloxycarbonyl-, neopentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
344.231122133 u |
| Formula |
C17H32N2O5 |
| InChI |
InChI=1S/C17H32N2O5/c1-16(2,3)11-23-14(21)8-10-18-13(20)7-9-19-15(22)24-12-17(4,5)6/h7-12H2,1-6H3,(H,18,20)(H,19,22) |
| InChIKey |
MVSUPASBLWSIBZ-UHFFFAOYSA-N |
| Molecular Weight |
344.452 g/mol |
| SMILES |
CC(COC(NCCC(NCCC(OCC(C)(C)C)=O)=O)=O)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.966099 |
