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Acetyllysine
CAS: 692-04-6 | C8H16N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
692-04-6
Molecular Formula:
C8H16N2O3
Molecular Mass:
188.23 g/mol
Names and Synonyms:
Acetyllysine
L-Lysine, N6-acetyl-
Lysine, N6-acetyl-, L-
Lysine, N6-acetyl-
N6-Acetyl-L-lysine
ε-N-Acetyl-L-lysine
ω-N-Acetyl-L-lysine
Nε-Acetyllysine
ε-N-Acetyllysine
Nε-Acetyl-L-lysine
L-ε-N-Acetyllysine
N6-Acetyllysine
ε-Acetyl-L-lysine
NSC 102777
6-Acetamido-2-aminohexanoic acid
N6-Acetyllysine
(2S)-6-Acetamido-2-aminohexanoic acid
Identifiers:
SMILES:
CC(O)=NCCCC[C@H](N)C(=O)O
InChI:
InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
Key Properties
Melting Point
246-253 °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 | 188.23 g/mol | CAS Common Chemistry |
| 188.22699999999998 g/mol | RDKit | |
| 188.116092372 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetyllysine | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCCCC(N)C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DTERQYGMUDWYAZ-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 246-253 °C | CAS Common Chemistry |
| Name | ε-Acetyl-L-lysine | CAS Common Chemistry |
| Acetyllysine | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| LogP | 0.5449999999999999 | RDKit |
| Molar Refractivity | 50.06700000000002 | RDKit |
