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Molecule
N-Methyl-L-Alanine
CAS: 3913-67-5 · C4H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3913-67-5
- Molecular Formula
- C4H9NO2
- Molecular Mass
- 103.12 g/mol
Identifiers
CAS Registry Number
3913-67-5
SMILES
CN[C@@H](C)C(=O)O
InChI Key
GDFAOVXKHJXLEI-VKHMYHEASA-N
InChI
InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
Names and Synonyms
- N-Methyl-L-Alanine Synonym
- L-Alanine, N-methyl- Synonym
- Alanine, N-methyl-, L- Synonym
- N-Methyl-L-alanine Synonym
- N-Methylalanine Synonym
- α-(Methylamino)propionic acid Synonym
- (S)-N-Methylalanine Synonym
- 2-(Methylamino)propanoic acid Synonym
- (S)-2-(Methylamino)propanoic acid Synonym
- (2S)-2-(Methylamino)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.12 g/mol | CAS Common Chemistry |
| 103.12099999999998 g/mol | RDKit | |
| 103.121 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GDFAOVXKHJXLEI-VKHMYHEASA-N | CAS Common Chemistry |
| Melting Point | 315-317 °C (decomp) | CAS Common Chemistry |
| Name | N-Methyl-L-alanine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | -0.3211000000000002 | RDKit |
| -0.3211 | RDKit | |
| Molar Refractivity | 26.15749999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 103.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 103.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO2.
