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Molecule
N-Methyl-L-Valine
CAS: 2480-23-1 · C6H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2480-23-1
- Molecular Formula
- C6H13NO2
- Molecular Mass
- 131.18 g/mol
Identifiers
CAS Registry Number
2480-23-1
SMILES
CN[C@H](C(=O)O)C(C)C
InChI Key
AKCRVYNORCOYQT-YFKPBYRVSA-N
InChI
InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1
Names and Synonyms
- N-Methyl-L-Valine Synonym
- L-Valine, N-methyl- Synonym
- Valine, N-methyl-, L- Synonym
- N-Methyl-L-valine Synonym
- NSC 89800 Synonym
- (S)-3-Methyl-2-(methylamino)butyric acid Synonym
- (2S)-3-Methyl-2-(methylamino)butanoic acid Synonym
- (2S)-3-Methyl-2-(methylamino)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.17499999999998 g/mol | RDKit | |
| 131.175 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AKCRVYNORCOYQT-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 290 °C | CAS Common Chemistry |
| Name | N-Methyl-L-valine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 0.3149999999999997 | RDKit |
| 0.315 | RDKit | |
| Molar Refractivity | 35.3215 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 131.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 131.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO2.
