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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 Weight:
149.215 g/mol
Names and Synonyms:
(±)-Penicillamine
2-Amino-3-mercapto-3-methylbutanoic acid
2-Amino-3-methyl-3-sulfanylbutanoic acid
2-Azaniumyl-3-methyl-3-sulfanylbutanoate
NSC 44656
NSC 22880
2-Amino-3-mercapto-3-methylbutyric acid
β-Thiovaline
Cysteine, 3,3-dimethyl-
β-Mercaptovaline
DMC
β,β-Dimethylcysteine
DL-3-Mercaptovaline
(±)-Penicillamine
DL-β-Mercaptovaline
DL-Penicillamine
dl-DMC
3-Mercaptovaline
DL-Valine, 3-mercapto-
Valine, 3-mercapto-, DL-
Valine, 3-mercapto-
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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.215 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.051049592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.10669999999999985 | RDKit |
| molecular_mass | 149.22 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)C(S)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=VVNCNSJFMMFHPL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 201 °C (decomp) None | Legacy Database |
| cas-name | (±)-Penicillamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.67619999999999 | RDKit |
