![Methyl 2-[(S)-2-tert-butoxycarbonylamino-4-methylpentanoylamino]-3-(3,4-dibenzyloxyphenyl)propenoate](/api/spectrum/B2I52B1dq2u/structure.png?h=300&w=458 "Methyl 2-[(S)-2-tert-butoxycarbonylamino-4-methylpentanoylamino]-3-(3,4-dibenzyloxyphenyl)propenoate")
| SpectraBase Compound ID | BZfyDwzUtXk |
|---|---|
| InChI | InChI=1S/C35H42N2O7/c1-24(2)19-28(37-34(40)44-35(3,4)5)32(38)36-29(33(39)41-6)20-27-17-18-30(42-22-25-13-9-7-10-14-25)31(21-27)43-23-26-15-11-8-12-16-26/h7-18,20-21,24,28H,19,22-23H2,1-6H3,(H,36,38)(H,37,40)/b29-20+/t28-/m0/s1 |
| InChIKey | ZHXGGKOHZZJOBZ-YXCSQOMQSA-N |
| Mol Weight | 602.7 g/mol |
| Molecular Formula | C35H42N2O7 |
| Exact Mass | 602.299202 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B2I52B1dq2u |
|---|---|
| Name | Methyl 2-[(S)-2-tert-butoxycarbonylamino-4-methylpentanoylamino]-3-(3,4-dibenzyloxyphenyl)propenoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 602.299201693 u |
| Formula | C35H42N2O7 |
| InChI | InChI=1S/C35H42N2O7/c1-24(2)19-28(37-34(40)44-35(3,4)5)32(38)36-29(33(39)41-6)20-27-17-18-30(42-22-25-13-9-7-10-14-25)31(21-27)43-23-26-15-11-8-12-16-26/h7-18,20-21,24,28H,19,22-23H2,1-6H3,(H,36,38)(H,37,40)/b29-20+/t28-/m0/s1 |
| InChIKey | ZHXGGKOHZZJOBZ-YXCSQOMQSA-N |
| Molecular Weight | 602.728 g/mol |
| SMILES | C(N\C(=C\C1=CC(OCC2=CC=CC=C2)=C(C=C1)OCC=1C=CC=CC1)C(=O)OC)([C@@](NC(OC(C)(C)C)=O)(CC(C)C)[H])=O |