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1-[(2S)-3-(Acetylthio)-2-Methyl-1-Oxopropyl]-L-Proline
CAS: 64838-55-7 | C11H17NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64838-55-7
Molecular Formula:
C11H17NO4S
Molecular Mass:
259.33 g/mol
Names and Synonyms:
1-[(2S)-3-(Acetylthio)-2-Methyl-1-Oxopropyl]-L-Proline
L-Proline, 1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]-
L-Proline, 1-[3-(acetylthio)-2-methyl-1-oxopropyl]-, (S)-
1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline
(S,S)-1-(D-3-Acetylthio-2-methylpropanoyl)-L-proline
S-Acetylcaptopril
DU 1163
Identifiers:
SMILES:
CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChI:
InChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9+/m1/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 | 259.33 g/mol | CAS Common Chemistry |
| 259.32699999999994 g/mol | RDKit | |
| 259.08782902400003 g/mol | RDKit | |
| Canonical SMILES | O=C(SCC(C(=O)N1CCCC1C(=O)O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNQRGUYIKSRYCI-APPZFPTMSA-N | CAS Common Chemistry |
| Name | 1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| LogP | 0.9778000000000002 | RDKit |
| Molar Refractivity | 64.67380000000003 | RDKit |
