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Molecule
Α-(Methylamino)Isobutyric Acid
CAS: 2566-34-9 · C5H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2566-34-9
- Molecular Formula
- C5H11NO2
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
2566-34-9
SMILES
CNC(C)(C)C(=O)O
InChI Key
DLAMVQGYEVKIRE-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)
Names and Synonyms
- Α-(Methylamino)Isobutyric Acid Synonym
- Alanine, N,2-dimethyl- Synonym
- N,2-Dimethylalanine Synonym
- N-Methyl-α-aminoisobutyric acid Synonym
- α-(Methylamino)isobutyric acid Synonym
- 2-(N-Methylamino)isobutyric acid Synonym
- N-Methyl-2-amino-isobutyric acid Synonym
- N-Methyl-2-methylalanine Synonym
- 2-(Methylamino)isobutyric acid Synonym
- 2-Methyl-2-(methylamino)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.14799999999998 g/mol | RDKit | |
| 117.148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=DLAMVQGYEVKIRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 272 °C (sublm) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | α-(Methylamino)isobutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.06899999999999967 | RDKit |
| 0.069 | RDKit | |
| Molar Refractivity | 30.77449999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 117.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2.
