![N-{2-[(Cyclopropylmethyl)amino]-2'-oxo-1'-phenylethyl}-L-alanine-N-[(3'',5''-difluorophenyl)acetyl]-amide](/api/spectrum/GeoSiPd82n8/structure.png?h=300&w=458 "N-{2-[(Cyclopropylmethyl)amino]-2'-oxo-1'-phenylethyl}-L-alanine-N-[(3'',5''-difluorophenyl)acetyl]-amide")
| SpectraBase Compound ID | HDrwG6ZnvHr |
|---|---|
| InChI | InChI=1S/C23H25F2N3O3/c1-14(27-20(29)11-16-9-18(24)12-19(25)10-16)22(30)28-21(17-5-3-2-4-6-17)23(31)26-13-15-7-8-15/h2-6,9-10,12,14-15,21H,7-8,11,13H2,1H3,(H,26,31)(H,27,29)(H,28,30)/t14-,21-/m0/s1 |
| InChIKey | KDHJXTRFNIMTTL-QKKBWIMNSA-N |
| Mol Weight | 429.47 g/mol |
| Molecular Formula | C23H25F2N3O3 |
| Exact Mass | 429.186398 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GeoSiPd82n8 |
|---|---|
| Name | N-{2-[(Cyclopropylmethyl)amino]-2'-oxo-1'-phenylethyl}-L-alanine-N-[(3'',5''-difluorophenyl)acetyl]-amide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C23H25F2N3O3 |
| InChI | InChI=1S/C23H25F2N3O3/c1-14(27-20(29)11-16-9-18(24)12-19(25)10-16)22(30)28-21(17-5-3-2-4-6-17)23(31)26-13-15-7-8-15/h2-6,9-10,12,14-15,21H,7-8,11,13H2,1H3,(H,26,31)(H,27,29)(H,28,30)/t14-,21-/m0/s1 |
| InChIKey | KDHJXTRFNIMTTL-QKKBWIMNSA-N |
| Molecular Weight | 429.468 g/mol |
| SMILES | C(N[C@](C(NCC1CC1)=O)(C1=CC=CC=C1)[H])([C@@](NC(=O)CC1=CC(F)=CC(=C1)F)(C)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.825818 |