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Allothreonine
CAS: 144-98-9 | C4H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144-98-9
Molecular Formula:
C4H9NO3
Molecular Mass:
119.12 g/mol
Names and Synonyms:
Allothreonine
Allothreonine
Allothreonine, DL-
DL-allo-Threonine
DL-Allothreonine
Threonine, allo-
Butanoic acid, 2-amino-3-allo-hydroxy-
allo-Threonine
NSC 41828
Identifiers:
SMILES:
C[C@H](O)[C@H](N)C(=O)O
InChI:
InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/s2
Key Properties
Melting Point
245-248 °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 | 119.12 g/mol | CAS Common Chemistry |
| 119.11999999999999 g/mol | RDKit | |
| 119.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C(O)C | CAS Common Chemistry |
| InChI | InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=AYFVYJQAPQTCCC-MZTXYVAJNA-N | CAS Common Chemistry |
| Melting Point | 245-248 °C | CAS Common Chemistry |
| Name | Allothreonine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | -1.2208999999999997 | RDKit |
| Molar Refractivity | 27.291999999999994 | RDKit |
