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Z-Vad(Ome)-Fmk
CAS: 187389-52-2 | C22H30FN3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
187389-52-2
Molecular Formula:
C22H30FN3O7
Molecular Mass:
467.49 g/mol
Names and Synonyms:
Z-Vad(Ome)-Fmk
L-Alaninamide, N-[(phenylmethoxy)carbonyl]-L-valyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]-
N-[(Phenylmethoxy)carbonyl]-L-valyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]-L-alaninamide
3: PN: WO0158526 SEQID: 3 claimed sequence
Z-VAD(OMe)-FMK
13: PN: WO2005039629 PAGE: 18 claimed protein
3: PN: WO2011028611 SEQID: 3 unclaimed protein
Z-Val-Ala-Asp(OMe)-FMK
z-VAD-fmk
z-VAD-FMK
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 467.49 g/mol | CAS Common Chemistry |
| 467.49400000000026 g/mol | RDKit | |
| 467.20677851999994 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 |
| Molar Refractivity | 120.91340000000008 | RDKit |
