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Molecule
N-Tert-Butoxycarbonyl-L-Tert-Leucine
CAS: 62965-35-9 · C11H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62965-35-9
- Molecular Formula
- C11H21NO4
- Molecular Mass
- 231.29 g/mol
Identifiers
CAS Registry Number
62965-35-9
SMILES
CC(C)(C)OC(O)=N[C@H](C(=O)O)C(C)(C)C
InChI Key
LRFZIPCTFBPFLX-SSDOTTSWSA-N
InChI
InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m1/s1
Names and Synonyms
- N-Tert-Butoxycarbonyl-L-Tert-Leucine Common Name
- N-tert-Butoxycarbonyl-L-tert-leucine Synonym
- L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-3-methyl-L-valine Synonym
- (S)-2-tert-Butoxycarbonylamino-3,3-dimethylbutyric acid Synonym
- (2S)-2-(tert-Butoxycarbonylamino)-3,3-dimethylbutanoic acid Synonym
- N-tert-Butoxycarbonyl-L-tert-butylglycine Synonym
- N-Boc-L-tert-leucine Synonym
- (S)-2-(((tert-Butoxy)carbonyl)amino)-3,3-dimethylbutanoic acid Synonym
- L-Boc-tert-leucine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.29 g/mol | CAS Common Chemistry |
| 231.29199999999997 g/mol | RDKit | |
| 231.292 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LRFZIPCTFBPFLX-SSDOTTSWSA-N | CAS Common Chemistry |
| Melting Point | 122 °C | CAS Common Chemistry |
| Name | N-tert-Butoxycarbonyl-L-tert-leucine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.2148000000000003 | RDKit |
| 2.2148 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 61.780600000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 231.147058152 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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20
0 ppm
| 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 = 231.29 g/mol. Edit any field — others recompute live.
Related
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