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Molecule
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
Identifiers
CAS Registry Number
76420-72-9
SMILES
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChI Key
LZFZMUMEGBBDTC-QEJZJMRPSA-N
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
Names and Synonyms
- Enalaprilat Synonym
- L-Proline, N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl- Synonym
- L-Proline, 1-[N-(1-carboxy-3-phenylpropyl)-L-alanyl]-, (S)- Synonym
- N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl-L-proline Synonym
- MK 422 Synonym
- MK 421 diacid Synonym
- N-[1(S)-Carboxy-3-phenylpropyl]-L-alanyl-L-proline Synonym
- Enalaprilic acid Synonym
- Enalaprilat Synonym
- Enalapril acid Synonym
- Enalapril diacid Synonym
- Enalaprilate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.40 g/mol | CAS Common Chemistry |
| 348.39900000000017 g/mol | RDKit | |
| 348.399 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 |
| 106.94 Ų | RDKit | |
| 106.71 Ų | chempirical lib | |
| LogP | 1.1261000000000003 | RDKit |
| 1.1261 | RDKit | |
| Molar Refractivity | 91.15530000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 348.16852186799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 348.40 g/mol. Edit any field — others recompute live.
