| SpectraBase Spectrum ID |
6jDITQq2cf9 |
| Name |
(S)-2-Benzoylamino-propionic acid (1R,2R)-2-iodo-cyclohexyl ester |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
401.048788505 u |
| Formula |
C16H20INO3 |
| InChI |
InChI=1S/C16H20INO3/c1-11(18-15(19)12-7-3-2-4-8-12)16(20)21-14-10-6-5-9-13(14)17/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3,(H,18,19)/t11-,13+,14+/m0/s1 |
| InChIKey |
RDDQZTJFXCGMNT-IACUBPJLSA-N |
| Molecular Weight |
401.244 g/mol |
| SMILES |
C(N[C@](C(O[C@]1([C@](I)(CCCC1)[H])[H])=O)(C)[H])(=O)C1=CC=CC=C1 |
