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Molecule
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
Identifiers
CAS Registry Number
15260-10-3
SMILES
C[C@@H](OCc1ccccc1)[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
CTXPLTPDOISPTE-YPMHNXCESA-N
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
Names and Synonyms
- N-Tert-Butoxycarbonyl-O-Benzylthreonine Synonym
- L-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)- Synonym
- (2S,3R)-3-Benzyloxy-2-(tert-butoxycarbonylamino)butanoic acid Synonym
- N-Boc-O-benzyl-L-threonine Synonym
- Boc-L-Thr(OBn)-OH Synonym
- Butyric acid, 3-(benzyloxy)-2-(carboxyamino)-, N-tert-butyl ester, Ls-threo- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-O-(phenylmethyl)-L-threonine Synonym
- N-tert-Butoxycarbonyl-O-benzyl-L-threonine Synonym
- N-(tert-Butyloxycarbonyl)-O-benzyl-L-threonine Synonym
- tert-Butoxycarbonyl-O-benzylthreonine Synonym
- N-tert-Butoxycarbonyl-O-benzylthreonine Synonym
- N-(tert-Butoxycarbonyl)threonine benzyl ether Synonym
- (2S,3R)-2-(tert-Butoxycarbonylamino)-3-benzyloxybutanoic acid Synonym
- NSC 334365 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.36 g/mol | CAS Common Chemistry |
| 309.362 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 |
| 88.35 Ų | RDKit | |
| LogP | 2.774000000000001 | RDKit |
| 2.774 | RDKit | |
| 2.76 | chempirical lib | |
| Molar Refractivity | 83.01860000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 309.157622836 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.
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MW = 309.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H23NO5.
