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Molecule
Anserine
CAS: 584-85-0 · C10H16N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 584-85-0
- Molecular Formula
- C10H16N4O3
- Molecular Mass
- 240.26 g/mol
Identifiers
CAS Registry Number
584-85-0
SMILES
Cn1cncc1C[C@H](N=C(O)CCN)C(=O)O
InChI Key
MYYIAHXIVFADCU-QMMMGPOBSA-N
InChI
InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
Names and Synonyms
- Anserine Common Name
- L-Histidine, β-alanyl-3-methyl- Synonym
- Anserine Synonym
- L-Histidine, N-β-alanyl-3-methyl- Synonym
- Histidine, N-β-alanyl-3-methyl-, L- Synonym
- β-Alanyl-3-methyl-L-histidine Synonym
- L-Anserine Synonym
- Marine Active Synonym
- 1: PN: WO2009033771 PAGE: 100 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.26 g/mol | CAS Common Chemistry |
| 240.26299999999995 g/mol | RDKit | |
| 240.263 g/mol | RDKit | |
| 241.271 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Anserine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(NC(=O)CCN)CC1=CN=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYYIAHXIVFADCU-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 231-232 °C | CAS Common Chemistry |
| Name | Anserine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 113.73 Ų | RDKit |
| 120.27 Ų | chempirical lib | |
| LogP | -0.27889999999999887 | RDKit |
| -0.2789 | RDKit | |
| Molar Refractivity | 62.07100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 240.122240372 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 = 240.26 g/mol. Edit any field — others recompute live.
