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Molecule
O-(1,1-Dimethylethyl)-L-Threonine 1,1-Dimethylethyl Ester
CAS: 5854-78-4 · C12H25NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5854-78-4
- Molecular Formula
- C12H25NO3
- Molecular Mass
- 231.34 g/mol
Identifiers
CAS Registry Number
5854-78-4
SMILES
C[C@@H](OC(C)(C)C)[C@H](N)C(=O)OC(C)(C)C
InChI Key
PPDIUNOGUIAFLV-BDAKNGLRSA-N
InChI
InChI=1S/C12H25NO3/c1-8(15-11(2,3)4)9(13)10(14)16-12(5,6)7/h8-9H,13H2,1-7H3/t8-,9+/m1/s1
Names and Synonyms
- O-(1,1-Dimethylethyl)-L-Threonine 1,1-Dimethylethyl Ester Systematic Name
- L-Threonine, O-(1,1-dimethylethyl)-, 1,1-dimethylethyl ester Synonym
- Butyric acid, 2-amino-3-tert-butoxy-, tert-butyl ester, L- Synonym
- Butyric acid, 2-amino-3-tert-butoxy-, tert-butyl ester Synonym
- O-(1,1-Dimethylethyl)-L-threonine 1,1-dimethylethyl ester Synonym
- O-tert-Butyl-L-threonine tert-butyl ester Synonym
- O-tert-Butylthreonine tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.34 g/mol | CAS Common Chemistry |
| 231.33599999999993 g/mol | RDKit | |
| 231.336 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C(N)C(OC(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H25NO3/c1-8(15-11(2,3)4)9(13)10(14)16-12(5,6)7/h8-9H,13H2,1-7H3/t8-,9+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PPDIUNOGUIAFLV-BDAKNGLRSA-N | CAS Common Chemistry |
| Melting Point | 74-75 °C | CAS Common Chemistry |
| Name | O-(1,1-Dimethylethyl)-L-threonine 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.55 Ų | RDKit |
| LogP | 1.8589999999999998 | RDKit |
| 1.859 | RDKit | |
| Molar Refractivity | 64.12040000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 231.18344366 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 231.34 g/mol. Edit any field — others recompute live.
