![homocysteine, N-[2-(acetylamino)-1-oxo-3-phenylpropyl]-S-methyl-](/api/spectrum/1YjMYosRxy8/structure.png?h=300&w=458 "homocysteine, N-[2-(acetylamino)-1-oxo-3-phenylpropyl]-S-methyl-")
| SpectraBase Compound ID | 37vBlt0KC36 |
|---|---|
| InChI | InChI=1S/C16H22N2O4S/c1-11(19)17-14(10-12-6-4-3-5-7-12)15(20)18-13(16(21)22)8-9-23-2/h3-7,13-14H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22) |
| InChIKey | WKZUDETWSFSLBB-UHFFFAOYSA-N |
| Mol Weight | 338.42 g/mol |
| Molecular Formula | C16H22N2O4S |
| Exact Mass | 338.130028 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1YjMYosRxy8 |
|---|---|
| Name | Homocysteine, N-[2-(acetylamino)-1-oxo-3-phenylpropyl]-S-methyl- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 338.130028366 u |
| Formula | C16H22N2O4S |
| InChI | InChI=1S/C16H22N2O4S/c1-11(19)17-14(10-12-6-4-3-5-7-12)15(20)18-13(16(21)22)8-9-23-2/h3-7,13-14H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22) |
| InChIKey | WKZUDETWSFSLBB-UHFFFAOYSA-N |
| SMILES | N(C(C(NC(=O)C)CC=1C=CC=CC1)=O)C(C(=O)O)CCSC |