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Molecule
(2S,3R,4S)-4-Hydroxyisoleucine
CAS: 55399-93-4 · C6H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55399-93-4
- Molecular Formula
- C6H13NO3
- Molecular Mass
- 147.17 g/mol
Identifiers
CAS Registry Number
55399-93-4
SMILES
C[C@@H]([C@H](C)O)[C@H](N)C(=O)O
InChI Key
OSCCDBFHNMXNME-YUPRTTJUSA-N
InChI
InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1
Names and Synonyms
- (2S,3R,4S)-4-Hydroxyisoleucine Systematic Name
- L-Ribonic acid, 2-amino-2,3,5-trideoxy-3-methyl- Synonym
- 2-Amino-2,3,5-trideoxy-3-methyl-L-ribonic acid Synonym
- (2S,3R,4S)-4-Hydroxyisoleucine Synonym
- (4S)-4-Hydroxy-L-isoleucine Synonym
- (4S)-4-Hydroxy-L-isoleucine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.17 g/mol | CAS Common Chemistry |
| 147.174 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C(C)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OSCCDBFHNMXNME-YUPRTTJUSA-N | CAS Common Chemistry |
| Melting Point | 220-225 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | (2S,3R,4S)-4-Hydroxyisoleucine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | -0.5848 | RDKit |
| Molar Refractivity | 36.45599999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 147.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 147.17 g/mol. Edit any field — others recompute live.
