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Α-(Methylamino)Isobutyric Acid
CAS: 2566-34-9 | C5H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2566-34-9
Molecular Formula:
C5H11NO2
Molecular Weight:
117.14799999999998 g/mol
Names and Synonyms:
Α-(Methylamino)Isobutyric Acid
Alanine, N,2-dimethyl-
N,2-Dimethylalanine
N-Methyl-α-aminoisobutyric acid
α-(Methylamino)isobutyric acid
2-(N-Methylamino)isobutyric acid
N-Methyl-2-amino-isobutyric acid
N-Methyl-2-methylalanine
2-(Methylamino)isobutyric acid
2-Methyl-2-(methylamino)propanoic acid
Identifiers:
SMILES:
CNC(C)(C)C(=O)O
InChI:
InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(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 | 117.14799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 49.33 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.06899999999999967 | RDKit |
| molecular_mass | 117.15 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(NC)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=DLAMVQGYEVKIRE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 272 °C (sublm) @ Solvent: Ethanol None | Legacy Database |
| cas-name | α-(Methylamino)isobutyric acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.77449999999999 | RDKit |
