| SpectraBase Spectrum ID |
CCKttufzFgA |
| Name |
(3R,6S)-5-oxo-2,2-Dimethyl-6-(2'-phenylacetylamino)-perhydro-1,4-thiazepine-3-carboxylic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
336.114378302 u |
| Formula |
C16H20N2O4S |
| InChI |
InChI=1S/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(20)11(9-23-16)17-12(19)8-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-/m1/s1 |
| InChIKey |
SUYFWZRIWIMTTD-DGCLKSJQSA-N |
| Molecular Weight |
336.406 g/mol |
| SMILES |
[C@]1(NC([C@@](CSC1(C)C)(NC(=O)CC1=CC=CC=C1)[H])=O)(C(=O)O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.878705 |
