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N2-[(1,1-Dimethylethoxy)Carbonyl]-N6-(2,2,2-Trifluoroacetyl)-L-Lysine
CAS: 16965-06-3 | C13H21F3N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16965-06-3
Molecular Formula:
C13H21F3N2O5
Molecular Mass:
342.31 g/mol
Names and Synonyms:
N2-[(1,1-Dimethylethoxy)Carbonyl]-N6-(2,2,2-Trifluoroacetyl)-L-Lysine
L-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-N6-(2,2,2-trifluoroacetyl)-
Lysine, N2-carboxy-N6-(trifluoroacetyl)-, N2-tert-butyl ester, L-
L-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-N6-(trifluoroacetyl)-
N2-[(1,1-Dimethylethoxy)carbonyl]-N6-(2,2,2-trifluoroacetyl)-L-lysine
NSC 164662
(S)-6-(Trifluoroacetylamino)-2-(tert-butoxycarbonylamino)hexanoic acid
(2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
(S)-2-((tert-Butoxycarbonyl)amino)-6-(2,2,2-trifluoroacetamido)hexanoic acid
(2S)-2-[[(tert-Butoxy)carbonyl]amino]-6-(trifluoroacetamido)hexanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CCCCN=C(O)C(F)(F)F)C(=O)O
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
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 | 342.31 g/mol | CAS Common Chemistry |
| 342.31399999999996 g/mol | RDKit | |
| 342.140256432 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 |
| Molar Refractivity | 77.16240000000003 | RDKit |
