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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-O-Methyl-L-Threonine
CAS: 48068-25-3 · C10H19NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 48068-25-3
- Molecular Formula
- C10H19NO5
- Molecular Mass
- 233.26 g/mol
Identifiers
CAS Registry Number
48068-25-3
SMILES
CO[C@H](C)[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
VWSUOKFUIPMDDX-RQJHMYQMSA-N
InChI
InChI=1S/C10H19NO5/c1-6(15-5)7(8(12)13)11-9(14)16-10(2,3)4/h6-7H,1-5H3,(H,11,14)(H,12,13)/t6-,7+/m1/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-O-Methyl-L-Threonine Synonym
- L-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-O-methyl- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-O-methyl-L-threonine Synonym
- N-tert-Butyloxycarbonyl-O-methyl-L-threonine Synonym
- (2S,3R)-2-(tert-Butoxycarbonylamino)-3-methoxybutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.26 g/mol | CAS Common Chemistry |
| 233.26399999999998 g/mol | RDKit | |
| 233.264 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)C(OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO5/c1-6(15-5)7(8(12)13)11-9(14)16-10(2,3)4/h6-7H,1-5H3,(H,11,14)(H,12,13)/t6-,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VWSUOKFUIPMDDX-RQJHMYQMSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-O-methyl-L-threonine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 1.2036 | RDKit |
| Molar Refractivity | 58.79660000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 233.126322708 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.
External Resources
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MW = 233.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H19NO5.
