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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 Weight:
119.11999999999999 g/mol
Names and Synonyms:
L-Allothreonine
(2S,3S)-2-Amino-3-hydroxybutanoic acid
NSC 206283
(S)-Allothreonine
(S)-allo-Threonine
[S-(R*,R*)]-2-Amino-3-hydroxybutanoic acid
L-allo-Threonine
allo-L-Threonine
Butanoic acid, 2-amino-3-hydroxy-, [S-(R*,R*)]-
Allothreonine, L-
L-Allothreonine
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.11999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.058243148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 83.55 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.2208999999999997 | RDKit |
| molecular_mass | 119.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)C(O)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N None | Legacy Database |
| cas-melting-point | 273.5-275.0 °C (decomp) None | Legacy Database |
| cas-name | L-Allothreonine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.291999999999994 | RDKit |
