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Molecule
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
Identifiers
CAS Registry Number
72957-37-0
SMILES
CC(=O)O.NCCCC[C@H](N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)CN)C(=O)O
InChI Key
MGNUTAFMLGJBGV-ACMTZBLWSA-N
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
Names and Synonyms
- L-Lysine, Glycyl-L-Histidyl-, Monoacetate Synonym
- L-Lysine, glycyl-L-histidyl-, monoacetate Synonym
- L-Lysine, N2-(N-glycyl-L-histidyl)-, monoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.44 g/mol | CAS Common Chemistry |
| 400.43600000000015 g/mol | RDKit | |
| 400.436 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 |
| 220.5 Ų | RDKit | |
| 216.21 Ų | chempirical lib | |
| LogP | -0.1343999999999963 | RDKit |
| -0.1344 | RDKit | |
| Molar Refractivity | 102.90070000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 400.207032616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 400.44 g/mol. Edit any field — others recompute live.
