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Molecule
2-Aminoisobutyric Acid
CAS: 62-57-7 · C4H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62-57-7
- Molecular Formula
- C4H9NO2
- Molecular Mass
- 103.12 g/mol
Identifiers
CAS Registry Number
62-57-7
SMILES
CC(C)(N)C(=O)O
InChI Key
FUOOLUPWFVMBKG-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
Names and Synonyms
- 2-Aminoisobutyric Acid Synonym
- Alanine, 2-methyl- Synonym
- 2-Methylalanine Synonym
- AIB Synonym
- α-Aminoisobutyric acid Synonym
- α-Methylalanine Synonym
- Aminoisobutyric acid Synonym
- 2-Amino-2-methylpropanoic acid Synonym
- 2-Aminoisobutyric acid Synonym
- α,α-Dimethylglycine Synonym
- α-Aminoisobutanoic acid Synonym
- 2-Amino-2-methylpropionic acid Synonym
- 2,2-Dimethylglycine Synonym
- NSC 16590 Synonym
- 21: PN: WO2005055994 PAGE: 50 claimed sequence 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Aminoisobutyric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=FUOOLUPWFVMBKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 335 °C | CAS Common Chemistry |
| Name | Aminoisobutyric acid | CAS Common Chemistry |
| 2-Aminoisobutyric acid | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.19169999999999998 | RDKit |
| -0.1917 | RDKit | |
| Molar Refractivity | 25.902199999999997 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
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2
1
0 ppm
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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.
