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O-(1,1-Dimethylethyl)-L-Threonine
CAS: 4378-13-6 | C8H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4378-13-6
Molecular Formula:
C8H17NO3
Molecular Mass:
175.23 g/mol
Names and Synonyms:
O-(1,1-Dimethylethyl)-L-Threonine
L-Threonine, O-(1,1-dimethylethyl)-
Butyric acid, 2-amino-3-tert-butoxy-, L-
O-(1,1-Dimethylethyl)-L-threonine
O-tert-Butyl-L-threonine
Threonine tert-butyl ether
Identifiers:
SMILES:
C[C@@H](OC(C)(C)C)[C@H](N)C(=O)O
InChI:
InChI=1S/C8H17NO3/c1-5(6(9)7(10)11)12-8(2,3)4/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.23 g/mol | CAS Common Chemistry |
| 175.22799999999995 g/mol | RDKit | |
| 175.120843404 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C(OC(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H17NO3/c1-5(6(9)7(10)11)12-8(2,3)4/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NMJINEMBBQVPGY-RITPCOANSA-N | CAS Common Chemistry |
| Name | O-(1,1-Dimethylethyl)-L-threonine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.6019000000000001 | RDKit |
| Molar Refractivity | 45.91120000000001 | RDKit |
