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Molecule
L-Isoleucine, N-[(1,1-Dimethylethoxy)Carbonyl]-, 2,5-Dioxo-1-Pyrrolidinyl Ester
CAS: 3392-08-3 · C15H24N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3392-08-3
- Molecular Formula
- C15H24N2O6
- Molecular Mass
- 328.37 g/mol
Identifiers
CAS Registry Number
3392-08-3
SMILES
CC[C@H](C)[C@H](N=C(O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O
InChI Key
FATJLEZSGFVHQA-CABZTGNLSA-N
InChI
InChI=1S/C15H24N2O6/c1-6-9(2)12(16-14(21)22-15(3,4)5)13(20)23-17-10(18)7-8-11(17)19/h9,12H,6-8H2,1-5H3,(H,16,21)/t9-,12-/m0/s1
Names and Synonyms
- L-Isoleucine, N-[(1,1-Dimethylethoxy)Carbonyl]-, 2,5-Dioxo-1-Pyrrolidinyl Ester Synonym
- L-Isoleucine, N-[(1,1-dimethylethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- Succinimide, N-[(N-carboxy-L-isoleucyl)oxy]-, tert-butyl ester Synonym
- Carbamic acid, [1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-2-methylbutyl]-, 1,1-dimethylethyl ester, [S-(R*,R*)]- Synonym
- Carbamic acid, [(1S,2S)-1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-2-methylbutyl]-, 1,1-dimethylethyl ester Synonym
- L-Isoleucine, 2,5-pyrrolidinedione deriv. Synonym
- N-(tert-Butyloxycarbonyl)-L-isoleucine N-hydroxysuccinimide ester Synonym
- N-(tert-Butoxycarbonyl)-L-isoleucine succinimide ester Synonym
- 2,5-Pyrrolidinedione, 1-[[N-[(1,1-dimethylethoxy)carbonyl]-L-isoleucyl]oxy]- Synonym
- NSC 334339 Synonym
- 33: PN: US20070066537 PAGE: 12 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.37 g/mol | CAS Common Chemistry |
| 328.3650000000001 g/mol | RDKit | |
| 328.365 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)ON1C(=O)CCC1=O)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C15H24N2O6/c1-6-9(2)12(16-14(21)22-15(3,4)5)13(20)23-17-10(18)7-8-11(17)19/h9,12H,6-8H2,1-5H3,(H,16,21)/t9-,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FATJLEZSGFVHQA-CABZTGNLSA-N | CAS Common Chemistry |
| Melting Point | 92-93 °C | CAS Common Chemistry |
| Name | L-Isoleucine, N-[(1,1-dimethylethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.5 Ų | RDKit |
| 105.27 Ų | chempirical lib | |
| LogP | 1.7373999999999998 | RDKit |
| 1.7374 | RDKit | |
| Molar Refractivity | 81.32380000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7333 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 328.16343648799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 328.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H24N2O6.
