![2-[[(1,1-dimethylethoxy)carbonyl]amino]-2-[(3-(2-methyl-3-methoxy)phenyl)oxy]-4-methoxyphenyl)acetyl]-D-phenylalanine (methoxyethoxy)methyl ester](/api/spectrum/2d3o12iO1NS/structure.png?h=300&w=458 "2-[[(1,1-dimethylethoxy)carbonyl]amino]-2-[(3-(2-methyl-3-methoxy)phenyl)oxy]-4-methoxyphenyl)acetyl]-D-phenylalanine (methoxyethoxy)methyl ester")
| SpectraBase Compound ID | 7ukR0RJvbxv |
|---|---|
| InChI | InChI=1S/C35H44N2O10/c1-23-27(42-6)14-11-15-28(23)46-30-21-25(16-17-29(30)43-7)31(37-34(40)47-35(2,3)4)32(38)36-26(20-24-12-9-8-10-13-24)33(39)45-22-44-19-18-41-5/h8-17,21,26,31H,18-20,22H2,1-7H3,(H,36,38)(H,37,40)/t26-,31-/m1/s1 |
| InChIKey | AAETVOONWBIVBA-MXBOTTGLSA-N |
| Mol Weight | 652.7 g/mol |
| Molecular Formula | C35H44N2O10 |
| Exact Mass | 652.299596 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2d3o12iO1NS |
|---|---|
| Name | 2-[[(1,1-dimethylethoxy)carbonyl]amino]-2-[(3-(2-methyl-3-methoxy)phenyl)oxy]-4-methoxyphenyl)acetyl]-D-phenylalanine (methoxyethoxy)methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 652.299595615 u |
| Formula | C35H44N2O10 |
| InChI | InChI=1S/C35H44N2O10/c1-23-27(42-6)14-11-15-28(23)46-30-21-25(16-17-29(30)43-7)31(37-34(40)47-35(2,3)4)32(38)36-26(20-24-12-9-8-10-13-24)33(39)45-22-44-19-18-41-5/h8-17,21,26,31H,18-20,22H2,1-7H3,(H,36,38)(H,37,40)/t26-,31-/m1/s1 |
| InChIKey | AAETVOONWBIVBA-MXBOTTGLSA-N |
| Molecular Weight | 652.741 g/mol |
| SMILES | C(N[C@@](C(OCOCCOC)=O)(CC1=CC=CC=C1)[H])([C@@](C=1C=C(OC=2C(=C(OC)C=CC2)C)C(=CC1)OC)(NC(OC(C)(C)C)=O)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.900672 |