![2-(E)-Heptenoic acid, (4S)-4-[(t-butoxycarbonyl-(R)-phenylalanyl-(S)-alanyl)amino]-6-methyl-, ethyl ester](/api/spectrum/AECz4Srqnun/structure.png?h=300&w=458 "2-(E)-Heptenoic acid, (4S)-4-[(t-butoxycarbonyl-(R)-phenylalanyl-(S)-alanyl)amino]-6-methyl-, ethyl ester")
| SpectraBase Compound ID | IbxmIgbtZN9 |
|---|---|
| InChI | InChI=1S/C27H41N3O6/c1-8-35-23(31)15-14-21(16-18(2)3)29-24(32)19(4)28-25(33)22(17-20-12-10-9-11-13-20)30-26(34)36-27(5,6)7/h9-15,18-19,21-22H,8,16-17H2,1-7H3,(H,28,33)(H,29,32)(H,30,34)/b15-14+ |
| InChIKey | YQMFTGUVCAXENX-CCEZHUSRSA-N |
| Mol Weight | 503.6 g/mol |
| Molecular Formula | C27H41N3O6 |
| Exact Mass | 503.299536 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AECz4Srqnun |
|---|---|
| Name | 2-(E)-Heptenoic acid, (4S)-4-[(tert-butyloxycarbonyl-(R)-phenylalanyl-(S)-alanyl)amino]-6-methyl-, ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 503.299536046 u |
| Formula | C27H41N3O6 |
| InChI | InChI=1S/C27H41N3O6/c1-8-35-23(31)15-14-21(16-18(2)3)29-24(32)19(4)28-25(33)22(17-20-12-10-9-11-13-20)30-26(34)36-27(5,6)7/h9-15,18-19,21-22H,8,16-17H2,1-7H3,(H,28,33)(H,29,32)(H,30,34)/b15-14+ |
| InChIKey | YQMFTGUVCAXENX-CCEZHUSRSA-N |
| Molecular Weight | 503.640 g/mol |
| SMILES | N(C(OC(C)(C)C)=O)C(C(=O)NC(C(=O)NC(\C=C\C(OCC)=O)CC(C)C)C)Cc1ccccc1 |