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Molecule
(-)-Penicillamine
CAS: 52-67-5 · C5H11NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52-67-5
- Molecular Formula
- C5H11NO2S
- Molecular Mass
- 149.22 g/mol
Identifiers
CAS Registry Number
52-67-5
SMILES
CC(C)(S)[C@@H](N)C(=O)O
InChI Key
VVNCNSJFMMFHPL-VKHMYHEASA-N
InChI
InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1
Names and Synonyms
- (-)-Penicillamine Common Name
- D-Valine, 3-mercapto- Synonym
- Valine, 3-mercapto-, D- Synonym
- 3-Mercapto-D-valine Synonym
- Cuprimine Synonym
- D-3-Mercaptovaline Synonym
- D-Penicillamine Synonym
- Penicillamine Synonym
- Metalcaptase Synonym
- Cuprenil Synonym
- Trolovol Synonym
- D-Mercaptovaline Synonym
- D-(-)-Penicillamine Synonym
- Penicillamin Synonym
- D-Penamine Synonym
- Reduced D-penicillamine Synonym
- Reduced penicillamine Synonym
- DPA Synonym
- Kuprenil Synonym
- Cupripen Synonym
- (S)-3,3-Dimethylcysteine Synonym
- (-)-Penicillamine Synonym
- 2-Amino-3-mercapto-3-methylbutanoic acid Synonym
- (2S)-2-Amino-3-methyl-3-sulfanylbutanoic acid Synonym
- (S)-Penicillamine Synonym
- Perdolat Synonym
- Mercaptyl Synonym
- Pendramine Synonym
- Depen Synonym
- Sufirtan Synonym
- β-Thiovaline Synonym
- Depamine Synonym
- NSC 81549 Synonym
- Artamin Synonym
- Dimethylcysteine Synonym
- (2S)-2-Azaniumyl-3-methyl-3-sulfanylbutanoate Synonym
- (2S)-2-Amino-3-methyl-3-sulfanylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.22 g/mol | CAS Common Chemistry |
| 149.215 g/mol | RDKit | |
| 149.208 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)C(S)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VVNCNSJFMMFHPL-VKHMYHEASA-N | CAS Common Chemistry |
| Melting Point | 202-206 °C | CAS Common Chemistry |
| Name | (-)-Penicillamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.10669999999999985 | RDKit |
| 0.1067 | RDKit | |
| Molar Refractivity | 38.67619999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 149.051049592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 149.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2S.
