![Heptanoic acid, (3RS,4S)-4-[(t-butoxycarbonyl-(S)-phenylalanyl-(S)-alanyl)amino]-3-(t-butyl)-6-methyl-, ethyl ester](/api/spectrum/2iZRfwXCp3t/structure.png?h=300&w=458 "Heptanoic acid, (3RS,4S)-4-[(t-butoxycarbonyl-(S)-phenylalanyl-(S)-alanyl)amino]-3-(t-butyl)-6-methyl-, ethyl ester")
| SpectraBase Compound ID | Kd7LaBDNYmn |
|---|---|
| InChI | InChI=1S/C31H51N3O6/c1-11-39-26(35)19-23(30(5,6)7)24(17-20(2)3)33-27(36)21(4)32-28(37)25(18-22-15-13-12-14-16-22)34-29(38)40-31(8,9)10/h12-16,20-21,23-25H,11,17-19H2,1-10H3,(H,32,37)(H,33,36)(H,34,38) |
| InChIKey | LSCJRLZTVUSYAV-UHFFFAOYSA-N |
| Mol Weight | 561.8 g/mol |
| Molecular Formula | C31H51N3O6 |
| Exact Mass | 561.377786 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2iZRfwXCp3t |
|---|---|
| Name | Heptanoic acid, (3rs,4S)-4-[(T-butoxycarbonyl-(S)-phenylalanyl-(S)-alanyl)amino]-3-(T-butyl)-6-methyl-, ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 561.377786368 u |
| Formula | C31H51N3O6 |
| InChI | InChI=1S/C31H51N3O6/c1-11-39-26(35)19-23(30(5,6)7)24(17-20(2)3)33-27(36)21(4)32-28(37)25(18-22-15-13-12-14-16-22)34-29(38)40-31(8,9)10/h12-16,20-21,23-25H,11,17-19H2,1-10H3,(H,32,37)(H,33,36)(H,34,38) |
| InChIKey | LSCJRLZTVUSYAV-UHFFFAOYSA-N |
| Molecular Weight | 561.764 g/mol |
| SMILES | CC(C)(C)C(C(CC(C)C)NC(C(C)NC(=O)C(CC1=CC=CC=C1)NC(OC(C)(C)C)=O)=O)CC(=O)OCC |