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Molecule
S-Nitroso-N-Acetyl-Dl-Penicillamine
CAS: 67776-06-1 · C7H12N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67776-06-1
- Molecular Formula
- C7H12N2O4S
- Molecular Mass
- 220.25 g/mol
Identifiers
CAS Registry Number
67776-06-1
SMILES
CC(O)=NC(C(=O)O)C(C)(C)SN=O
InChI Key
ZIIQCSMRQKCOCT-UHFFFAOYSA-N
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)
Names and Synonyms
- S-Nitroso-N-Acetyl-Dl-Penicillamine Synonym
- Valine, N-acetyl-3-(nitrosothio)- Synonym
- DL-Valine, N-acetyl-3-(nitrosothio)- Synonym
- N-Acetyl-3-(nitrosothio)valine Synonym
- S-Nitroso-N-acetyl-DL-penicillamine Synonym
- N-Acetyl-S-nitroso-DL-penicillamine Synonym
- N-Acetyl-S-nitrosopenicillamine Synonym
- S-Nitrosoacetylpenicillamine Synonym
- SNAP Synonym
- SNAP (amino acid) Synonym
- 2-Acetamido-3-methyl-3-(nitrosothio)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.25 g/mol | CAS Common Chemistry |
| 220.24999999999997 g/mol | RDKit | |
| 220.243 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 220.051777864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 220.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12N2O4S.
