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N-Acetylcysteine Amide
CAS: 38520-57-9 | C5H10N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38520-57-9
Molecular Formula:
C5H10N2O2S
Molecular Mass:
162.21 g/mol
Names and Synonyms:
N-Acetylcysteine Amide
Propanamide, 2-(acetylamino)-3-mercapto-, (2R)-
Propanamide, 2-(acetylamino)-3-mercapto-, (R)-
(2R)-2-(Acetylamino)-3-mercaptopropanamide
N-Acetyl-L-cysteinamide
N-Acetylcysteine amide
(2R)-2-Acetamido-3-sulfanylpropanamide
(R)-2-Acetamido-3-mercaptopropanamide
Identifiers:
SMILES:
CC(O)=N[C@@H](CS)C(=N)O
InChI:
InChI=1S/C5H10N2O2S/c1-3(8)7-4(2-10)5(6)9/h4,10H,2H2,1H3,(H2,6,9)(H,7,8)/t4-/m0/s1
Key Properties
Melting Point
147-149 °C @ Solvent: Ethanol
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 | 162.21 g/mol | CAS Common Chemistry |
| 162.21400000000003 g/mol | RDKit | |
| 162.04629856 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C(=O)N)CS)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2O2S/c1-3(8)7-4(2-10)5(6)9/h4,10H,2H2,1H3,(H2,6,9)(H,7,8)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UJCHIZDEQZMODR-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 147-149 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-Acetylcysteine amide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.67 Ų | RDKit |
| LogP | 0.79647 | RDKit |
| Molar Refractivity | 43.73430000000001 | RDKit |
