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L-Lysine, Glycyl-L-Histidyl-, Monoacetate
CAS: 72957-37-0 | C16H28N6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72957-37-0
Molecular Formula:
C16H28N6O6
Molecular Mass:
400.44 g/mol
Names and Synonyms:
L-Lysine, Glycyl-L-Histidyl-, Monoacetate
L-Lysine, glycyl-L-histidyl-, monoacetate
L-Lysine, N2-(N-glycyl-L-histidyl)-, monoacetate
Identifiers:
SMILES:
CC(=O)O.NCCCC[C@H](N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)CN)C(=O)O
InChI:
InChI=1S/C14H24N6O4.C2H4O2/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9;1-2(3)4/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24);1H3,(H,3,4)/t10-,11-;/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 | 400.44 g/mol | CAS Common Chemistry |
| 400.43600000000015 g/mol | RDKit | |
| 400.207032616 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.O=C(O)C(NC(=O)C(NC(=O)CN)CC1=CN=CN1)CCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C14H24N6O4.C2H4O2/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9;1-2(3)4/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24);1H3,(H,3,4)/t10-,11-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MGNUTAFMLGJBGV-ACMTZBLWSA-N | CAS Common Chemistry |
| Name | L-Lysine, glycyl-L-histidyl-, monoacetate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 220.49999999999997 Ų | RDKit |
| LogP | -0.1343999999999963 | RDKit |
| Molar Refractivity | 102.90070000000006 | RDKit |
