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Molecule
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
Identifiers
CAS Registry Number
13139-16-7
SMILES
CC[C@H](C)[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
QJCNLJWUIOIMMF-YUMQZZPRSA-N
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
Names and Synonyms
- Tert-Butoxycarbonyl-L-Isoleucine Common Name
- L-Isoleucine, N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- N-Boc-L-isoleucine Synonym
- (2S,3S)-2-(tert-Butoxycarbonylamino)-3-methylpentanoic acid Synonym
- Isoleucine, N-carboxy-, N-tert-butyl ester, L- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-L-isoleucine Synonym
- tert-Butoxycarbonyl-L-isoleucine Synonym
- N-(tert-Butoxycarbonyl)-L-isoleucine Synonym
- N-(tert-Butyloxycarbonyl)-L-isoleucine Synonym
- N-Carboxyisoleucine N-tert-butyl ester Synonym
- N-tert-Butoxycarbonylisoleucine Synonym
- BOC-isoleucine Synonym
- BOC-L-isoleucine Synonym
- NSC 334311 Synonym
- N-t-Boc-L-isoleucine Synonym
- (2S,3S)-2-[(tert-Butoxycarbonyl)amino]-3-methylpentanoic acid 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)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 |
| 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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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 231.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
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