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N-Tert-Butoxycarbonyl-L-Tert-Leucine
CAS: 62965-35-9 | C11H21NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
62965-35-9
Molecular Formula:
C11H21NO4
Molecular Mass:
231.29 g/mol
Names and Synonyms:
N-Tert-Butoxycarbonyl-L-Tert-Leucine
L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-
N-[(1,1-Dimethylethoxy)carbonyl]-3-methyl-L-valine
N-tert-Butoxycarbonyl-L-tert-leucine
(S)-2-tert-Butoxycarbonylamino-3,3-dimethylbutyric acid
(2S)-2-(tert-Butoxycarbonylamino)-3,3-dimethylbutanoic acid
N-tert-Butoxycarbonyl-L-tert-butylglycine
N-Boc-L-tert-leucine
(S)-2-(((tert-Butoxy)carbonyl)amino)-3,3-dimethylbutanoic acid
L-Boc-tert-leucine
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H](C(=O)O)C(C)(C)C
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
Key Properties
Melting Point
122 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.29 g/mol | CAS Common Chemistry |
| 231.29199999999997 g/mol | RDKit | |
| 231.147058152 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 |
| Molar Refractivity | 61.780600000000035 | RDKit |
