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Molecule
N2-Acetyl-N6-[(1,1-Dimethylethoxy)Carbonyl]-L-Lysine
CAS: 23500-04-1 · C13H24N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23500-04-1
- Molecular Formula
- C13H24N2O5
- Molecular Mass
- 288.34 g/mol
Identifiers
CAS Registry Number
23500-04-1
SMILES
CC(O)=N[C@@H](CCCCN=C(O)OC(C)(C)C)C(=O)O
InChI Key
NZAMQYCOJSWUAO-JTQLQIEISA-N
InChI
InChI=1S/C13H24N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1
Names and Synonyms
- N2-Acetyl-N6-[(1,1-Dimethylethoxy)Carbonyl]-L-Lysine Systematic Name
- L-Lysine, N2-acetyl-N6-[(1,1-dimethylethoxy)carbonyl]- Synonym
- N2-Acetyl-N6-[(1,1-dimethylethoxy)carbonyl]-L-lysine Synonym
- α-N-Acetyl-ε-N-Boc-L-lysine Synonym
- (2S)-2-Acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid Synonym
- (S)-2-Acetamido-6-((tert-butoxycarbonyl)amino)hexanoicacid Synonym
- Lysine, N2-acetyl-N6-carboxy-, N6-tert-butyl ester, L- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.34 g/mol | CAS Common Chemistry |
| 288.344 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCCCCC(NC(=O)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C13H24N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NZAMQYCOJSWUAO-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | N2-Acetyl-N6-[(1,1-dimethylethoxy)carbonyl]-L-lysine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.71000000000002 Ų | RDKit |
| 111.71 Ų | RDKit | |
| LogP | 2.3154000000000003 | RDKit |
| 2.3154 | RDKit | |
| 2.25 | chempirical lib | |
| Molar Refractivity | 76.78140000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 288.16852186799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 288.34 g/mol. Edit any field — others recompute live.
