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Molecule
Z-Vad(Ome)-Fmk
CAS: 187389-52-2 · C22H30FN3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 187389-52-2
- Molecular Formula
- C22H30FN3O7
- Molecular Mass
- 467.49 g/mol
Identifiers
CAS Registry Number
187389-52-2
SMILES
COC(=O)C[C@H](N=C(O)[C@H](C)N=C(O)[C@@H](N=C(O)OCc1ccccc1)C(C)C)C(=O)CF
InChI Key
MIFGOLAMNLSLGH-QOKNQOGYSA-N
InChI
InChI=1S/C22H30FN3O7/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)/t14-,16-,19-/m0/s1
Names and Synonyms
- Z-Vad(Ome)-Fmk Common Name
- L-Alaninamide, N-[(phenylmethoxy)carbonyl]-L-valyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]- Synonym
- N-[(Phenylmethoxy)carbonyl]-L-valyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]-L-alaninamide Synonym
- 3: PN: WO0158526 SEQID: 3 claimed sequence Synonym
- Z-VAD(OMe)-FMK Synonym
- 13: PN: WO2005039629 PAGE: 18 claimed protein Synonym
- 3: PN: WO2011028611 SEQID: 3 unclaimed protein Synonym
- Z-Val-Ala-Asp(OMe)-FMK Synonym
- z-VAD-fmk Synonym
- z-VAD-FMK Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 467.49 g/mol | CAS Common Chemistry |
| 467.49400000000026 g/mol | RDKit | |
| 467.494 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)NC(C(=O)CF)CC(=O)OC)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H30FN3O7/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)/t14-,16-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MIFGOLAMNLSLGH-QOKNQOGYSA-N | CAS Common Chemistry |
| Name | Z-VAD(OMe)-FMK | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 150.37 Ų | RDKit |
| LogP | 2.9136000000000006 | RDKit |
| 2.9136 | RDKit | |
| 3.19 | chempirical lib | |
| Molar Refractivity | 120.91340000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 467.20677851999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 467.49 g/mol. Edit any field — others recompute live.
