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Molecule
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
Identifiers
CAS Registry Number
144-98-9
SMILES
C[C@H](O)[C@H](N)C(=O)O
InChI Key
AYFVYJQAPQTCCC-MZTXYVAJNA-N
InChI
InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/s2
Names and Synonyms
- Allothreonine Common Name
- Allothreonine Synonym
- Allothreonine, DL- Synonym
- DL-allo-Threonine Synonym
- DL-Allothreonine Synonym
- Threonine, allo- Synonym
- Butanoic acid, 2-amino-3-allo-hydroxy- Synonym
- allo-Threonine Synonym
- NSC 41828 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.12 g/mol | CAS Common Chemistry |
| 119.11999999999999 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 |
| -1.2209 | RDKit | |
| Molar Refractivity | 27.291999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 119.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 119.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO3.
