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Molecule
N2-[(1,1-Dimethylethoxy)Carbonyl]-N6-(2,2,2-Trifluoroacetyl)-L-Lysine
CAS: 16965-06-3 · C13H21F3N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16965-06-3
- Molecular Formula
- C13H21F3N2O5
- Molecular Mass
- 342.31 g/mol
Identifiers
CAS Registry Number
16965-06-3
SMILES
CC(C)(C)OC(O)=N[C@@H](CCCCN=C(O)C(F)(F)F)C(=O)O
InChI Key
DEIYNDIFGSDDCY-QMMMGPOBSA-N
InChI
InChI=1S/C13H21F3N2O5/c1-12(2,3)23-11(22)18-8(9(19)20)6-4-5-7-17-10(21)13(14,15)16/h8H,4-7H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)/t8-/m0/s1
Names and Synonyms
- N2-[(1,1-Dimethylethoxy)Carbonyl]-N6-(2,2,2-Trifluoroacetyl)-L-Lysine Systematic Name
- L-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-N6-(2,2,2-trifluoroacetyl)- Synonym
- Lysine, N2-carboxy-N6-(trifluoroacetyl)-, N2-tert-butyl ester, L- Synonym
- L-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-N6-(trifluoroacetyl)- Synonym
- N2-[(1,1-Dimethylethoxy)carbonyl]-N6-(2,2,2-trifluoroacetyl)-L-lysine Synonym
- NSC 164662 Synonym
- (S)-6-(Trifluoroacetylamino)-2-(tert-butoxycarbonylamino)hexanoic acid Synonym
- (2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid Synonym
- (S)-2-((tert-Butoxycarbonyl)amino)-6-(2,2,2-trifluoroacetamido)hexanoic acid Synonym
- (2S)-2-[[(tert-Butoxy)carbonyl]amino]-6-(trifluoroacetamido)hexanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.31 g/mol | CAS Common Chemistry |
| 342.31399999999996 g/mol | RDKit | |
| 342.314 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CCCCNC(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C13H21F3N2O5/c1-12(2,3)23-11(22)18-8(9(19)20)6-4-5-7-17-10(21)13(14,15)16/h8H,4-7H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DEIYNDIFGSDDCY-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | N2-[(1,1-Dimethylethoxy)carbonyl]-N6-(2,2,2-trifluoroacetyl)-L-lysine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.71 Ų | RDKit |
| LogP | 2.8578 | RDKit |
| 3.12 | chempirical lib | |
| Molar Refractivity | 77.16240000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 342.140256432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 342.31 g/mol. Edit any field — others recompute live.
