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N-Methyl-L-Alanine
CAS: 3913-67-5 | C4H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3913-67-5
Molecular Formula:
C4H9NO2
Molecular Weight:
103.12099999999998 g/mol
Names and Synonyms:
N-Methyl-L-Alanine
L-Alanine, N-methyl-
Alanine, N-methyl-, L-
N-Methyl-L-alanine
N-Methylalanine
α-(Methylamino)propionic acid
(S)-N-Methylalanine
2-(Methylamino)propanoic acid
(S)-2-(Methylamino)propanoic acid
(2S)-2-(Methylamino)propanoic acid
Identifiers:
SMILES:
CN[C@@H](C)C(=O)O
InChI:
InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
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 | 103.12099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | -0.3211000000000002 | RDKit |
| molecular_mass | 103.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(NC)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=GDFAOVXKHJXLEI-VKHMYHEASA-N None | Legacy Database |
| cas-melting-point | 315-317 °C (decomp) None | Legacy Database |
| cas-name | N-Methyl-L-alanine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.15749999999999 | RDKit |
