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Molecule
Isovaline
CAS: 595-40-4 · C5H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 595-40-4
- Molecular Formula
- C5H11NO2
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
595-40-4
SMILES
CC[C@](C)(N)C(=O)O
InChI Key
GCHPUFAZSONQIV-YFKPBYRVSA-N
InChI
InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m0/s1
Names and Synonyms
- Isovaline Synonym
- L-Isovaline Synonym
- Isovaline, L- Synonym
- Butanoic acid, 2-amino-2-methyl-, (S)- Synonym
- Isovaline Synonym
- α-Methyl-L-α-aminobutyric acid Synonym
- (S)-2-Amino-2-methylbutanoic acid Synonym
- (+)-Isovaline Synonym
- NSC 1019 Synonym
- (2S)-2-Amino-2-methylbutanoic 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(N)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GCHPUFAZSONQIV-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | >260 °C | CAS Common Chemistry |
| Name | Isovaline | 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 | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.19839999999999997 | RDKit |
| 0.1984 | RDKit | |
| Molar Refractivity | 30.51919999999999 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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8
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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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140
120
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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 = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2.
