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Tert-Butoxycarbonyl-L-Isoleucine
CAS: 13139-16-7 | C11H21NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
13139-16-7
Molecular Formula:
C11H21NO4
Molecular Mass:
231.29 g/mol
Names and Synonyms:
Tert-Butoxycarbonyl-L-Isoleucine
L-Isoleucine, N-[(1,1-dimethylethoxy)carbonyl]-
N-Boc-L-isoleucine
(2S,3S)-2-(tert-Butoxycarbonylamino)-3-methylpentanoic acid
Isoleucine, N-carboxy-, N-tert-butyl ester, L-
N-[(1,1-Dimethylethoxy)carbonyl]-L-isoleucine
tert-Butoxycarbonyl-L-isoleucine
N-(tert-Butoxycarbonyl)-L-isoleucine
N-(tert-Butyloxycarbonyl)-L-isoleucine
N-Carboxyisoleucine N-tert-butyl ester
N-tert-Butoxycarbonylisoleucine
BOC-isoleucine
BOC-L-isoleucine
NSC 334311
N-t-Boc-L-isoleucine
(2S,3S)-2-[(tert-Butoxycarbonyl)amino]-3-methylpentanoic acid
Identifiers:
SMILES:
CC[C@H](C)[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
Key Properties
Melting Point
48-52 °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)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QJCNLJWUIOIMMF-YUMQZZPRSA-N | CAS Common Chemistry |
| Melting Point | 48-52 °C | CAS Common Chemistry |
| Name | tert-Butoxycarbonyl-L-isoleucine | 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 |
