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Dapt (Chemical)
CAS: 208255-80-5 | C23H26F2N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
208255-80-5
Molecular Formula:
C23H26F2N2O4
Molecular Mass:
432.47 g/mol
Names and Synonyms:
Dapt (Chemical)
Glycine, N-[2-(3,5-difluorophenyl)acetyl]-L-alanyl-2-phenyl-, 1,1-dimethylethyl ester, (2S)-
Glycine, N-[(3,5-difluorophenyl)acetyl]-L-alanyl-2-phenyl-, 1,1-dimethylethyl ester, (2S)-
DAPT (enzyme inhibitor)
DAPT
γ-Secretase inhibitor IX
GSI-IX
N-[N-(3,5-Difluorophenacetyl-L-alanyl)]-S-phenylglycine t-butyl ester
N-[N-(3,5-Difluorophenacetyl)-L-alanyl]-S-phenylglycine tert-butyl ester
LY 374973
Identifiers:
SMILES:
C[C@H](N=C(O)Cc1cc(F)cc(F)c1)C(O)=N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChI:
InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/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 | 432.47 g/mol | CAS Common Chemistry |
| 432.4670000000002 g/mol | RDKit | |
| 432.18606375199994 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/DAPT_(chemical) | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)C(NC(=O)C(NC(=O)CC=1C=C(F)C=C(F)C1)C)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DWJXYEABWRJFSP-XOBRGWDASA-N | CAS Common Chemistry |
| Name | γ-Secretase inhibitor IX | CAS Common Chemistry |
| DAPT (chemical) | CAS Common Chemistry | |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 91.48 Ų | RDKit |
| LogP | 4.891800000000004 | RDKit |
| Molar Refractivity | 114.67960000000004 | RDKit |
