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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-O-(1,1-Dimethylethyl)-L-Threonine
CAS: 13734-40-2 · C13H25NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13734-40-2
- Molecular Formula
- C13H25NO5
- Molecular Mass
- 275.35 g/mol
Identifiers
CAS Registry Number
13734-40-2
SMILES
C[C@@H](OC(C)(C)C)[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
LKRXXARJBFBMCE-BDAKNGLRSA-N
InChI
InChI=1S/C13H25NO5/c1-8(18-12(2,3)4)9(10(15)16)14-11(17)19-13(5,6)7/h8-9H,1-7H3,(H,14,17)(H,15,16)/t8-,9+/m1/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-O-(1,1-Dimethylethyl)-L-Threonine Synonym
- L-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)- Synonym
- Butyric acid, 3-tert-butoxy-2-(carboxyamino)-, N-tert-butyl ester, L- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-L-threonine Synonym
- (2S,3R)-3-tert-Butoxy-2-[(tert-butoxycarbonyl)amino]butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.35 g/mol | CAS Common Chemistry |
| 275.34499999999997 g/mol | RDKit | |
| 275.345 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)C(OC(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H25NO5/c1-8(18-12(2,3)4)9(10(15)16)14-11(17)19-13(5,6)7/h8-9H,1-7H3,(H,14,17)(H,15,16)/t8-,9+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LKRXXARJBFBMCE-BDAKNGLRSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-L-threonine | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 2.3723 | RDKit |
| Molar Refractivity | 72.62560000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 275.17327290000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 275.35 g/mol. Edit any field — others recompute live.
