| SpectraBase Compound ID | H2ZPuD7HCu9 |
|---|---|
| InChI | InChI=1S/C25H28BrN3O5/c1-15(2)21(29-25(32)34-14-16-8-5-4-6-9-16)23(30)28-20(24(31)33-3)12-17-13-27-22-18(17)10-7-11-19(22)26/h4-11,13,15,20-21,27H,12,14H2,1-3H3,(H,28,30)(H,29,32)/t20-,21-/m0/s1 |
| InChIKey | SPOASFNNTJSZGB-SFTDATJTSA-N |
| Mol Weight | 530.42 g/mol |
| Molecular Formula | C25H28BrN3O5 |
| Exact Mass | 529.121234 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3BXKkRX4c72 |
|---|---|
| Name | (S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-3-(7-bromo-1H-indol-3-yl)-propionic acid methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 529.121234009 u |
| Formula | C25H28BrN3O5 |
| InChI | InChI=1S/C25H28BrN3O5/c1-15(2)21(29-25(32)34-14-16-8-5-4-6-9-16)23(30)28-20(24(31)33-3)12-17-13-27-22-18(17)10-7-11-19(22)26/h4-11,13,15,20-21,27H,12,14H2,1-3H3,(H,28,30)(H,29,32)/t20-,21-/m0/s1 |
| InChIKey | SPOASFNNTJSZGB-SFTDATJTSA-N |
| Molecular Weight | 530.419 g/mol |
| SMILES | C1=2NC=C(C2C=CC=C1Br)C[C@](NC([C@@](NC(=O)OCC=1C=CC=CC1)(C(C)C)[H])=O)(C(=O)OC)[H] |