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Enalaprilat
CAS: 76420-72-9 | C18H24N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76420-72-9
Molecular Formula:
C18H24N2O5
Molecular Mass:
348.40 g/mol
Names and Synonyms:
Enalaprilat
L-Proline, N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-
L-Proline, 1-[N-(1-carboxy-3-phenylpropyl)-L-alanyl]-, (S)-
N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl-L-proline
MK 422
MK 421 diacid
N-[1(S)-Carboxy-3-phenylpropyl]-L-alanyl-L-proline
Enalaprilic acid
Enalaprilat
Enalapril acid
Enalapril diacid
Enalaprilate
Identifiers:
SMILES:
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChI:
InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
Key Properties
Melting Point
148-151 °C
CAS Common Chemistry
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 | 348.40 g/mol | CAS Common Chemistry |
| 348.39900000000017 g/mol | RDKit | |
| 348.16852186799997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(C(=O)N1CCCC1C(=O)O)C)CCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LZFZMUMEGBBDTC-QEJZJMRPSA-N | CAS Common Chemistry |
| Melting Point | 148-151 °C | CAS Common Chemistry |
| Name | Enalaprilat | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.94000000000001 Ų | RDKit |
| LogP | 1.1261000000000003 | RDKit |
| Molar Refractivity | 91.15530000000005 | RDKit |
