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Boc-L-Leucine
CAS: 13139-15-6 | C11H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13139-15-6
Molecular Formula:
C11H21NO4
Molecular Mass:
231.29 g/mol
Names and Synonyms:
Boc-L-Leucine
L-Leucine, N-[(1,1-dimethylethoxy)carbonyl]-
Leucine, N-carboxy-, N-tert-butyl ester, L-
Leucine, N-carboxy-, N-tert-butyl ester
N-[(1,1-Dimethylethoxy)carbonyl]-L-leucine
tert-Butoxycarbonyl-L-leucine
N-tert-Butoxycarbonylleucine
N-(tert-Butoxycarbonyl)-L-leucine
N-[(1,1-Dimethylethoxy)carbonyl]leucine
N-Carboxy-L-leucine N-tert-butyl ester
N-(α-tert-Butoxycarbonyl)leucine
BOC-L-leucine
BOC-L-Leu-OH
NSC 108690
(S)-2-[(tert-Butoxycarbonyl)amino]-4-methylpentanoic acid
(2S)-2-[(tert-Butoxycarbonyl)amino]-4-methylpentanoic acid
N-Boc-L-leucine
(S)-N-(t-Butoxycarbonyl)leucine
Boc-L-Leu-OH
(2S)-2-[[(tert-Butoxy)carbonyl]amino]-4-methylpentanoic acid
(2S)-4-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
Identifiers:
SMILES:
CC(C)C[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
Key Properties
Melting Point
67-72 °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)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MDXGYYOJGPFFJL-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 67-72 °C | CAS Common Chemistry |
| Name | BOC-L-leucine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.2148 | RDKit |
| Molar Refractivity | 61.780600000000035 | RDKit |
