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Molecule
L-Α-Methylvaline
CAS: 53940-83-3 · C6H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53940-83-3
- Molecular Formula
- C6H13NO2
- Molecular Mass
- 131.18 g/mol
Identifiers
CAS Registry Number
53940-83-3
SMILES
CC(C)[C@](C)(N)C(=O)O
InChI Key
GPYTYOMSQHBYTK-LURJTMIESA-N
InChI
InChI=1S/C6H13NO2/c1-4(2)6(3,7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t6-/m0/s1
Names and Synonyms
- L-Α-Methylvaline Synonym
- L-Valine, 2-methyl- Synonym
- L-Isovaline, 3-methyl- Synonym
- 2-Methyl-L-valine Synonym
- (S)-α-Methylvaline Synonym
- L-α-Methylvaline Synonym
- (S)-2-Methylvaline Synonym
- (S)-2-Amino-2,3-dimethylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.175 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)(C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2/c1-4(2)6(3,7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GPYTYOMSQHBYTK-LURJTMIESA-N | CAS Common Chemistry |
| Name | L-α-Methylvaline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.44439999999999996 | RDKit |
| 0.4444 | RDKit | |
| Molar Refractivity | 35.06619999999998 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
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.
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.
