![Allyl 2-[(N-(N'-(tert-butoxycarbonyl)-3-(3-chloro-4-methoxyphenyl)-D-alanino)-3'-amino-2'-methylpropanoyl)oxy]-4-methylpentanoate](/api/spectrum/8Kz6VZmo7Gy/structure.png?h=300&w=458 "Allyl 2-[(N-(N'-(tert-butoxycarbonyl)-3-(3-chloro-4-methoxyphenyl)-D-alanino)-3'-amino-2'-methylpropanoyl)oxy]-4-methylpentanoate")
| SpectraBase Compound ID | B5dEuEXPY6m |
|---|---|
| InChI | InChI=1S/C28H41ClN2O8/c1-9-12-37-26(34)23(13-17(2)3)38-25(33)18(4)16-30-24(32)21(31-27(35)39-28(5,6)7)15-19-10-11-22(36-8)20(29)14-19/h9-11,14,17-18,21,23H,1,12-13,15-16H2,2-8H3,(H,30,32)(H,31,35)/t18-,21-,23+/m1/s1 |
| InChIKey | BWQYELJGOLRBNU-AAIMPIBUSA-N |
| Mol Weight | 569.1 g/mol |
| Molecular Formula | C28H41ClN2O8 |
| Exact Mass | 568.255144 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8Kz6VZmo7Gy |
|---|---|
| Name | Allyl 2-[(N-(N'-(tert-butoxycarbonyl)-3-(3-chloro-4-methoxyphenyl)-D-alanino)-3'-amino-2'-methylpropanoyl)oxy]-4-methylpentanoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 568.255143980 u |
| Formula | C28H41ClN2O8 |
| InChI | InChI=1S/C28H41ClN2O8/c1-9-12-37-26(34)23(13-17(2)3)38-25(33)18(4)16-30-24(32)21(31-27(35)39-28(5,6)7)15-19-10-11-22(36-8)20(29)14-19/h9-11,14,17-18,21,23H,1,12-13,15-16H2,2-8H3,(H,30,32)(H,31,35)/t18-,21-,23+/m1/s1 |
| InChIKey | BWQYELJGOLRBNU-AAIMPIBUSA-N |
| Molecular Weight | 569.095 g/mol |
| SMILES | C(N[C@@](C(NC[C@](C(O[C@](C(=O)OCC=C)(CC(C)C)[H])=O)(C)[H])=O)(CC=1C=C(Cl)C(=CC1)OC)[H])(OC(C)(C)C)=O |