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S-Nitroso-N-Acetyl-Dl-Penicillamine
CAS: 67776-06-1 | C7H12N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67776-06-1
Molecular Formula:
C7H12N2O4S
Molecular Mass:
220.25 g/mol
Names and Synonyms:
S-Nitroso-N-Acetyl-Dl-Penicillamine
Valine, N-acetyl-3-(nitrosothio)-
DL-Valine, N-acetyl-3-(nitrosothio)-
N-Acetyl-3-(nitrosothio)valine
S-Nitroso-N-acetyl-DL-penicillamine
N-Acetyl-S-nitroso-DL-penicillamine
N-Acetyl-S-nitrosopenicillamine
S-Nitrosoacetylpenicillamine
SNAP
SNAP (amino acid)
2-Acetamido-3-methyl-3-(nitrosothio)butanoic acid
Identifiers:
SMILES:
CC(O)=NC(C(=O)O)C(C)(C)SN=O
InChI:
InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)
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 | 220.25 g/mol | CAS Common Chemistry |
| 220.24999999999997 g/mol | RDKit | |
| 220.051777864 g/mol | RDKit | |
| Canonical SMILES | O=NSC(C)(C)C(NC(=O)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZIIQCSMRQKCOCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | S-Nitroso-N-acetyl-DL-penicillamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.32 Ų | RDKit |
| LogP | 1.6092 | RDKit |
| Molar Refractivity | 54.62660000000002 | RDKit |
