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(2S,3R,4S)-4-Hydroxyisoleucine
CAS: 55399-93-4 | C6H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55399-93-4
Molecular Formula:
C6H13NO3
Molecular Weight:
147.174 g/mol
Names and Synonyms:
(2S,3R,4S)-4-Hydroxyisoleucine
(4S)-4-Hydroxy-L-isoleucine
(4S)-4-Hydroxy-L-isoleucine
(2S,3R,4S)-4-Hydroxyisoleucine
2-Amino-2,3,5-trideoxy-3-methyl-L-ribonic acid
L-Ribonic acid, 2-amino-2,3,5-trideoxy-3-methyl-
Identifiers:
SMILES:
C[C@@H]([C@H](C)O)[C@H](N)C(=O)O
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
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 | 147.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)C(C)C(O)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=OSCCDBFHNMXNME-YUPRTTJUSA-N None | Legacy Database |
| cas-melting-point | 220-225 °C @ Solvent: Ethanol, Water None | Legacy Database |
| cas-name | (2S,3R,4S)-4-Hydroxyisoleucine None | Legacy Database |
| LogP | -0.5848 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.174 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.089543276 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 36.45599999999998 | RDKit |
