![(2R)-3-(2-bromanyl-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid](/api/spectrum/INYhQDjhcBp/structure.png?h=300&w=458 "(2R)-3-(2-bromanyl-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid")
| SpectraBase Compound ID | B67SOhOvFn6 |
|---|---|
| InChI | InChI=1S/C20H26BrN3O5/c1-11(22-19(28)29-20(2,3)4)17(25)24(5)15(18(26)27)10-13-12-8-6-7-9-14(12)23-16(13)21/h6-9,11,15,23H,10H2,1-5H3,(H,22,28)(H,26,27)/t11-,15+/m0/s1 |
| InChIKey | RYPPRCFTFSICQM-XHDPSFHLSA-N |
| Mol Weight | 468.35 g/mol |
| Molecular Formula | C20H26BrN3O5 |
| Exact Mass | 467.105584 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | INYhQDjhcBp |
|---|---|
| Name | (2R)-3-(2-Bromanyl-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 467.105583944 u |
| Formula | C20H26BrN3O5 |
| InChI | InChI=1S/C20H26BrN3O5/c1-11(22-19(28)29-20(2,3)4)17(25)24(5)15(18(26)27)10-13-12-8-6-7-9-14(12)23-16(13)21/h6-9,11,15,23H,10H2,1-5H3,(H,22,28)(H,26,27)/t11-,15+/m0/s1 |
| InChIKey | RYPPRCFTFSICQM-XHDPSFHLSA-N |
| Molecular Weight | 468.348 g/mol |
| SMILES | C1(=C(NC2=C1C=CC=C2)Br)C[C@@](N(C([C@@](NC(OC(C)(C)C)=O)(C)[H])=O)C)(C(=O)O)[H] |