| SpectraBase Compound ID | 5UKHotzzfb2 |
|---|---|
| InChI | InChI=1S/C22H26N2O5S/c1-30-13-12-18(21(26)27)23-20(25)19(14-16-8-4-2-5-9-16)24-22(28)29-15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19-/m0/s1 |
| InChIKey | VXEXZNQIPZLQBX-OALUTQOASA-N |
| Mol Weight | 430.52 g/mol |
| Molecular Formula | C22H26N2O5S |
| Exact Mass | 430.156243 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BMnv0P7QTyp |
|---|---|
| Name | L-(-)-N-(N-carboxy-3-phenyl-L-alanyl)methionine, N-benzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 430.156243114 u |
| Formula | C22H26N2O5S |
| InChI | InChI=1S/C22H26N2O5S/c1-30-13-12-18(21(26)27)23-20(25)19(14-16-8-4-2-5-9-16)24-22(28)29-15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19-/m0/s1 |
| InChIKey | VXEXZNQIPZLQBX-OALUTQOASA-N |
| Molecular Weight | 430.519 g/mol |
| SMILES | N([C@](C(N[C@](C(O)=O)(CCSC)[H])=O)(CC=1C=CC=CC1)[H])C(=O)OCC=1C=CC=CC1 |