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(2S,3R)-2-Amino-3-hydroxybutanoic acid
CAS: 72-19-5 | C4H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72-19-5
Molecular Formula:
C4H9NO3
Molecular Weight:
119.11999999999999 g/mol
Names and Synonyms:
(2S,3R)-2-Amino-3-hydroxybutanoic acid
4: PN: WO2012076822 PAGE: 51 claimed sequence
17: PN: WO2011044089 SEQID: 18 claimed protein
2: PN: US20090069547 PAGE: 10 claimed protein
3046: PN: WO2004111636 SEQID: 516 unclaimed protein
49: PN: WO2005016244 PAGE: 70 claimed protein
46: PN: WO2005016244 PAGE: 70 claimed protein
48: PN: WO2004076659 FIGURE: 7 claimed protein
NSC 46701
NSC 16589
2-Amino-3-hydroxybutyric acid
L-(-)-Threonine
(S)-Threonine
Threonine
L-Threonine
Threonine, L-
Butanoic acid, 2-amino-3-hydroxy-, [R-(R*,S*)]-
Threonine
Threonin
[R-(R*,S*)]-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+/m1/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 119.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Threonine None | 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+/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N None | Legacy Database |
| cas-melting-point | 256 °C (decomp) None | Legacy Database |
| cas-name | L-Threonine None | Legacy Database |
| wikipedia-name | Threonine None | Legacy Database |
| LogP | -1.2208999999999997 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.291999999999994 | RDKit |
