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N-Tert-Butoxycarbonyl-O-Benzylthreonine
CAS: 15260-10-3 | C16H23NO5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
15260-10-3
Molecular Formula:
C16H23NO5
Molecular Mass:
309.36 g/mol
Names and Synonyms:
N-Tert-Butoxycarbonyl-O-Benzylthreonine
L-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
(2S,3R)-3-Benzyloxy-2-(tert-butoxycarbonylamino)butanoic acid
N-Boc-O-benzyl-L-threonine
Boc-L-Thr(OBn)-OH
Butyric acid, 3-(benzyloxy)-2-(carboxyamino)-, N-tert-butyl ester, Ls-threo-
N-[(1,1-Dimethylethoxy)carbonyl]-O-(phenylmethyl)-L-threonine
N-tert-Butoxycarbonyl-O-benzyl-L-threonine
N-(tert-Butyloxycarbonyl)-O-benzyl-L-threonine
tert-Butoxycarbonyl-O-benzylthreonine
N-tert-Butoxycarbonyl-O-benzylthreonine
N-(tert-Butoxycarbonyl)threonine benzyl ether
(2S,3R)-2-(tert-Butoxycarbonylamino)-3-benzyloxybutanoic acid
NSC 334365
Identifiers:
SMILES:
C[C@@H](OCc1ccccc1)[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C16H23NO5/c1-11(21-10-12-8-6-5-7-9-12)13(14(18)19)17-15(20)22-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)/t11-,13+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.36 g/mol | CAS Common Chemistry |
| 309.362 g/mol | RDKit | |
| 309.157622836 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)C(OCC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H23NO5/c1-11(21-10-12-8-6-5-7-9-12)13(14(18)19)17-15(20)22-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)/t11-,13+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CTXPLTPDOISPTE-YPMHNXCESA-N | CAS Common Chemistry |
| Name | N-tert-Butoxycarbonyl-O-benzylthreonine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| LogP | 2.774000000000001 | RDKit |
| Molar Refractivity | 83.01860000000005 | RDKit |
