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(±)-Penicillamine
CAS: 52-66-4 | C5H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52-66-4
Molecular Formula:
C5H11NO2S
Molecular Mass:
149.22 g/mol
Names and Synonyms:
(±)-Penicillamine
Valine, 3-mercapto-
Valine, 3-mercapto-, DL-
DL-Valine, 3-mercapto-
3-Mercaptovaline
dl-DMC
DL-Penicillamine
DL-β-Mercaptovaline
(±)-Penicillamine
DL-3-Mercaptovaline
β,β-Dimethylcysteine
DMC
β-Mercaptovaline
Cysteine, 3,3-dimethyl-
β-Thiovaline
2-Amino-3-mercapto-3-methylbutyric acid
NSC 22880
NSC 44656
2-Azaniumyl-3-methyl-3-sulfanylbutanoate
2-Amino-3-methyl-3-sulfanylbutanoic acid
2-Amino-3-mercapto-3-methylbutanoic acid
Identifiers:
SMILES:
CC(C)(S)C(N)C(=O)O
InChI:
InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)
Key Properties
Melting Point
201 °C (decomp)
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 | 149.22 g/mol | CAS Common Chemistry |
| 149.215 g/mol | RDKit | |
| 149.051049592 g/mol | RDKit | |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=VVNCNSJFMMFHPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201 °C (decomp) | 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 |
| LogP | 0.10669999999999985 | RDKit |
| Molar Refractivity | 38.67619999999999 | RDKit |
