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Molecule
L-Threonine, O-(1,1-Dimethylethyl)-, 1,1-Dimethylethyl Ester, Acetate (1:1)
CAS: 5854-77-3 · C14H29NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5854-77-3
- Molecular Formula
- C14H29NO5
- Molecular Mass
- 291.39 g/mol
Identifiers
CAS Registry Number
5854-77-3
SMILES
CC(=O)O.C[C@@H](OC(C)(C)C)[C@H](N)C(=O)OC(C)(C)C
InChI Key
BGAUVMFJRASONL-RJUBDTSPSA-N
InChI
InChI=1S/C12H25NO3.C2H4O2/c1-8(15-11(2,3)4)9(13)10(14)16-12(5,6)7;1-2(3)4/h8-9H,13H2,1-7H3;1H3,(H,3,4)/t8-,9+;/m1./s1
Names and Synonyms
- L-Threonine, O-(1,1-Dimethylethyl)-, 1,1-Dimethylethyl Ester, Acetate (1:1) Systematic Name
- L-Threonine, O-(1,1-dimethylethyl)-, 1,1-dimethylethyl ester, acetate (1:1) Synonym
- Butyric acid, 2-amino-3-tert-butoxy-, tert-butyl ester, acetate, L- Synonym
- L-Threonine, O-(1,1-dimethylethyl)-, 1,1-dimethylethyl ester, acetate Synonym
- Butyric acid, 2-amino-3-tert-butoxy-, tert-butyl ester, acetate Synonym
- O-tert-Butyl-L-threonine tert-butyl ester acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.39 g/mol | CAS Common Chemistry |
| 291.38800000000003 g/mol | RDKit | |
| 291.388 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.O=C(OC(C)(C)C)C(N)C(OC(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H25NO3.C2H4O2/c1-8(15-11(2,3)4)9(13)10(14)16-12(5,6)7;1-2(3)4/h8-9H,13H2,1-7H3;1H3,(H,3,4)/t8-,9+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BGAUVMFJRASONL-RJUBDTSPSA-N | CAS Common Chemistry |
| Melting Point | 54-57 °C | CAS Common Chemistry |
| Name | L-Threonine, O-(1,1-dimethylethyl)-, 1,1-dimethylethyl ester, acetate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 98.85000000000001 Ų | RDKit |
| 98.85 Ų | RDKit | |
| LogP | 1.9499 | RDKit |
| Molar Refractivity | 77.43020000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 291.204573028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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.
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MW = 291.39 g/mol. Edit any field — others recompute live.
