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Molecule
Alacepril
CAS: 74258-86-9 · C20H26N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74258-86-9
- Molecular Formula
- C20H26N2O5S
- Molecular Mass
- 406.50 g/mol
Identifiers
CAS Registry Number
74258-86-9
SMILES
CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O
InChI Key
FHHHOYXPRDYHEZ-COXVUDFISA-N
InChI
InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1
Names and Synonyms
- Alacepril Synonym
- L-Phenylalanine, 1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]-L-prolyl- Synonym
- L-Phenylalanine, N-[1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-prolyl]-, (S)- Synonym
- 1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-prolyl-L-phenylalanine Synonym
- DU 1219 Synonym
- Alacepril Synonym
- Cetapril Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.50 g/mol | CAS Common Chemistry |
| 406.5040000000001 g/mol | RDKit | |
| 406.504 g/mol | RDKit | |
| 406.497 g/mol | chempirical lib | |
| Canonical SMILES | O=C(SCC(C(=O)N1CCCC1C(=O)NC(C(=O)O)CC=2C=CC=CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FHHHOYXPRDYHEZ-COXVUDFISA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | Alacepril | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.27 Ų | RDKit |
| LogP | 2.5456000000000003 | RDKit |
| 2.5456 | RDKit | |
| Molar Refractivity | 108.67160000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 406.15624293199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 406.50 g/mol. Edit any field — others recompute live.
