Back to Search
L-Allothreonine
CAS: 28954-12-3 | C4H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28954-12-3
Molecular Formula:
C4H9NO3
Molecular Mass:
119.12 g/mol
Names and Synonyms:
L-Allothreonine
L-Allothreonine
Allothreonine, L-
Butanoic acid, 2-amino-3-hydroxy-, [S-(R*,R*)]-
allo-L-Threonine
L-allo-Threonine
[S-(R*,R*)]-2-Amino-3-hydroxybutanoic acid
(S)-allo-Threonine
(S)-Allothreonine
NSC 206283
(2S,3S)-2-Amino-3-hydroxybutanoic acid
Identifiers:
SMILES:
C[C@H](O)[C@H](N)C(=O)O
InChI:
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
Key Properties
Melting Point
273.5-275.0 °C (decomp)
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=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N | CAS Common Chemistry |
| Melting Point | 273.5-275.0 °C (decomp) | CAS Common Chemistry |
| Name | L-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 |
