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Molecule
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
Identifiers
CAS Registry Number
692-04-6
SMILES
CC(O)=NCCCC[C@H](N)C(=O)O
InChI Key
DTERQYGMUDWYAZ-ZETCQYMHSA-N
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
Names and Synonyms
- Acetyllysine Common Name
- L-Lysine, N6-acetyl- Synonym
- Lysine, N6-acetyl-, L- Synonym
- Lysine, N6-acetyl- Synonym
- N6-Acetyl-L-lysine Synonym
- ε-N-Acetyl-L-lysine Synonym
- ω-N-Acetyl-L-lysine Synonym
- Nε-Acetyllysine Synonym
- ε-N-Acetyllysine Synonym
- Nε-Acetyl-L-lysine Synonym
- L-ε-N-Acetyllysine Synonym
- N6-Acetyllysine Synonym
- ε-Acetyl-L-lysine Synonym
- NSC 102777 Synonym
- 6-Acetamido-2-aminohexanoic acid Synonym
- N6-Acetyllysine Synonym
- (2S)-6-Acetamido-2-aminohexanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.22699999999998 g/mol | RDKit | |
| 188.227 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 |
| 95.91 Ų | RDKit | |
| LogP | 0.5449999999999999 | RDKit |
| 0.545 | RDKit | |
| Molar Refractivity | 50.06700000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 188.116092372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 188.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16N2O3.
