| SpectraBase Compound ID | ItWzk8ZKzZf |
|---|---|
| InChI | InChI=1S/C29H31N3O6/c33-26(16-17-30-29(37)38-20-23-14-8-3-9-15-23)31-24(18-21-10-4-1-5-11-21)27(34)32-25(28(35)36)19-22-12-6-2-7-13-22/h1-15,24-25H,16-20H2,(H,30,37)(H,31,33)(H,32,34)(H,35,36)/t24-,25-/m0/s1 |
| InChIKey | VWPVRTGFJIYZFG-DQEYMECFSA-N |
| Mol Weight | 517.58 g/mol |
| Molecular Formula | C29H31N3O6 |
| Exact Mass | 517.221286 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F9LBxWQSkwA |
|---|---|
| Name | N-(Benzyloxycarbonyl)-beta-alanylphenylalanylphenylalanine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 517.221285724 u |
| Formula | C29H31N3O6 |
| InChI | InChI=1S/C29H31N3O6/c33-26(16-17-30-29(37)38-20-23-14-8-3-9-15-23)31-24(18-21-10-4-1-5-11-21)27(34)32-25(28(35)36)19-22-12-6-2-7-13-22/h1-15,24-25H,16-20H2,(H,30,37)(H,31,33)(H,32,34)(H,35,36)/t24-,25-/m0/s1 |
| InChIKey | VWPVRTGFJIYZFG-DQEYMECFSA-N |
| Molecular Weight | 517.582 g/mol |
| SMILES | C(N[C@](C(=O)O)(CC=1C=CC=CC1)[H])([C@@](NC(CCNC(=O)OCC1=CC=CC=C1)=O)(CC1=CC=CC=C1)[H])=O |