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3-Methyl-L-Threonine
CAS: 2280-27-5 | C5H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2280-27-5
Molecular Formula:
C5H11NO3
Molecular Mass:
133.15 g/mol
Names and Synonyms:
3-Methyl-L-Threonine
L-Threonine, 3-methyl-
Valine, 3-hydroxy-, L-
L-Valine, 3-hydroxy-
3-Methyl-L-threonine
β-Hydroxy-L-valine
(2S)-2-Amino-3-hydroxy-3-methylbutanoic acid
3-Hydroxy-L-valine
(S)-3-Hydroxy-2-amino-3-methylbutanoic acid
(S)-2-Amino-3-hydroxy-3-methylbutanoic acid
(2S)-2-Amino-3-hydroxy-3-methylbutanoic acid
Identifiers:
SMILES:
CC(C)(O)[C@H](N)C(=O)O
InChI:
InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1
Key Properties
Melting Point
205 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.14700000000002 g/mol | RDKit | |
| 133.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LDRFQSZFVGJGGP-GSVOUGTGSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | 3-Methyl-L-threonine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | -0.8308 | RDKit |
| Molar Refractivity | 31.908999999999992 | RDKit |
