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N-[(1,1-Dimethylethoxy)Carbonyl]-D-Threonine
CAS: 55674-67-4 | C9H17NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55674-67-4
Molecular Formula:
C9H17NO5
Molecular Mass:
219.24 g/mol
Names and Synonyms:
N-[(1,1-Dimethylethoxy)Carbonyl]-D-Threonine
D-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-
N-[(1,1-Dimethylethoxy)carbonyl]-D-threonine
N-tert-Butoxycarbonyl-D-threonine
(2R,3S)-2-(tert-Butoxycarbonylamino)-3-hydroxybutanoic acid
Identifiers:
SMILES:
C[C@H](O)[C@@H](N=C(O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5-,6+/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.24 g/mol | CAS Common Chemistry |
| 219.23699999999997 g/mol | RDKit | |
| 219.110672644 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5-,6+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LLHOYOCAAURYRL-NTSWFWBYSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-D-threonine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.35000000000001 Ų | RDKit |
| LogP | 0.5495000000000001 | RDKit |
| Molar Refractivity | 54.00640000000003 | RDKit |
