| SpectraBase Spectrum ID |
KXmbvcbWOuT |
| Name |
N-Acetyl-3-[(3-hydroxypropyl)thio]alanine, compound with dicyclohexylamine (1:1) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
402.255228882 u |
| Formula |
C20H38N2O4S |
| InChI |
InChI=1S/C12H23N.C8H15NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(11)9-7(8(12)13)5-14-4-2-3-10/h11-13H,1-10H2;7,10H,2-5H2,1H3,(H,9,11)(H,12,13) |
| InChIKey |
IAJLPGZWRSPJLM-UHFFFAOYSA-N |
| Molecular Weight |
402.594 g/mol |
| SMILES |
N(C1CCCCC1)C1CCCCC1.OCCCSCC(C(O)=O)NC(C)=O |
| Spectrum/Structure Validation Score (Raman) |
0.945206 |
![N-acetyl-3-[(3-hydroxypropyl)thio]alanine, compound with dicyclohexylamine (1:1)](/api/spectrum/KXmbvcbWOuT/structure.png?h=300&w=458 "N-acetyl-3-[(3-hydroxypropyl)thio]alanine, compound with dicyclohexylamine (1:1)")
