![(S)-N-[(Phenylmethoxy)carbonyl]-o-[5-[2-[[(phenylmethoxy)cartbonyl]amino]-2-(methoxycarbonyl)ethyl]-2-methoxyphenyl]-L-tyrosine methyl ester](/api/spectrum/9yBNPBMhm98/structure.png?h=300&w=458 "(S)-N-[(Phenylmethoxy)carbonyl]-o-[5-[2-[[(phenylmethoxy)cartbonyl]amino]-2-(methoxycarbonyl)ethyl]-2-methoxyphenyl]-L-tyrosine methyl ester")
| SpectraBase Compound ID | HH4vC2Kc8F9 |
|---|---|
| InChI | InChI=1S/C37H38N2O10/c1-44-32-19-16-28(21-31(35(41)46-3)39-37(43)48-24-27-12-8-5-9-13-27)22-33(32)49-29-17-14-25(15-18-29)20-30(34(40)45-2)38-36(42)47-23-26-10-6-4-7-11-26/h4-19,22,30-31H,20-21,23-24H2,1-3H3,(H,38,42)(H,39,43)/t30-,31?/m0/s1 |
| InChIKey | VBQMIXFLCSPSDS-FSRLHOSWSA-N |
| Mol Weight | 670.7 g/mol |
| Molecular Formula | C37H38N2O10 |
| Exact Mass | 670.252645 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9yBNPBMhm98 |
|---|---|
| Name | (S)-N-[(Phenylmethoxy)carbonyl]-o-[5-[2-[[(phenylmethoxy)cartbonyl]amino]-2-(methoxycarbonyl)ethyl]-2-methoxyphenyl]-L-tyrosine methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 670.252645422 u |
| Formula | C37H38N2O10 |
| InChI | InChI=1S/C37H38N2O10/c1-44-32-19-16-28(21-31(35(41)46-3)39-37(43)48-24-27-12-8-5-9-13-27)22-33(32)49-29-17-14-25(15-18-29)20-30(34(40)45-2)38-36(42)47-23-26-10-6-4-7-11-26/h4-19,22,30-31H,20-21,23-24H2,1-3H3,(H,38,42)(H,39,43)/t30-,31?/m0/s1 |
| InChIKey | VBQMIXFLCSPSDS-FSRLHOSWSA-N |
| SMILES | C(NC(C(=O)OC)CC1=CC(OC2=CC=C(C[C@](NC(=O)OCC3=CC=CC=C3)(C(=O)OC)[H])C=C2)=C(C=C1)OC)(=O)OCC=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.929008 |