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Molecule
Nε-Formyl-L-Lysine
CAS: 1190-48-3 · C7H14N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1190-48-3
- Molecular Formula
- C7H14N2O3
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
1190-48-3
SMILES
N[C@@H](CCCCN=CO)C(=O)O
InChI Key
KLPJXDPPMSJWKI-LURJTMIESA-N
InChI
InChI=1S/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/t6-/m0/s1
Names and Synonyms
- Nε-Formyl-L-Lysine Common Name
- L-Lysine, N6-formyl- Synonym
- Lysine, N6-formyl-, L- Synonym
- Lysine, N6-formyl- Synonym
- N6-Formyl-L-lysine Synonym
- Nε-Formyllysine Synonym
- Nε-Formyl-L-lysine Synonym
- Formetol Synonym
- NSC 334317 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.20000000000002 g/mol | RDKit | |
| 174.2 g/mol | RDKit | |
| Canonical SMILES | O=CNCCCCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KLPJXDPPMSJWKI-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 214-215 °C | CAS Common Chemistry |
| Name | Nε-Formyl-L-lysine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.15489999999999948 | RDKit |
| 0.1549 | RDKit | |
| Molar Refractivity | 45.45000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 174.100442308 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.
External Resources
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MW = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14N2O3.
