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Molecule
S-Acetylglutathione
CAS: 3054-47-5 · C12H19N3O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3054-47-5
- Molecular Formula
- C12H19N3O7S
- Molecular Mass
- 349.37 g/mol
Identifiers
CAS Registry Number
3054-47-5
SMILES
CC(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
InChI Key
FVRWSIPJNWXCEO-YUMQZZPRSA-N
InChI
InChI=1S/C12H19N3O7S/c1-6(16)23-5-8(11(20)14-4-10(18)19)15-9(17)3-2-7(13)12(21)22/h7-8H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
Names and Synonyms
- S-Acetylglutathione Synonym
- Glycine, L-γ-glutamyl-S-acetyl-L-cysteinyl- Synonym
- Glutathione, acetate (ester) Synonym
- Glycine, N-(S-acetyl-N-L-γ-glutamyl-L-cysteinyl)- Synonym
- Glutathione, S-acetate Synonym
- L-γ-Glutamyl-S-acetyl-L-cysteinylglycine Synonym
- S-Acetylglutathione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.37 g/mol | CAS Common Chemistry |
| 349.36500000000007 g/mol | RDKit | |
| 349.365 g/mol | RDKit | |
| 349.358 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N3O7S/c1-6(16)23-5-8(11(20)14-4-10(18)19)15-9(17)3-2-7(13)12(21)22/h7-8H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FVRWSIPJNWXCEO-YUMQZZPRSA-N | CAS Common Chemistry |
| Name | S-Acetylglutathione | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 182.86999999999998 Ų | RDKit |
| 182.87 Ų | RDKit | |
| LogP | -0.1755999999999978 | RDKit |
| -0.1756 | RDKit | |
| Molar Refractivity | 84.40260000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 349.094370948 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
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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 = 349.37 g/mol. Edit any field — others recompute live.
