Back to Search
Molecule
Histidylglycine
CAS: 2578-58-7 · C8H12N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2578-58-7
- Molecular Formula
- C8H12N4O3
- Molecular Mass
- 212.21 g/mol
Identifiers
CAS Registry Number
2578-58-7
SMILES
N[C@@H](Cc1cnc[nH]1)C(O)=NCC(=O)O
InChI Key
LYCVKHSJGDMDLM-LURJTMIESA-N
InChI
InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1
Names and Synonyms
- Histidylglycine Common Name
- Glycine, L-histidyl- Synonym
- Glycine, N-L-histidyl- Synonym
- L-Histidylglycine Synonym
- Histidylglycine Synonym
- N-(L-Histidyl)glycine Synonym
- NSC 522626 Synonym
- 153: PN: EP2161028 PAGE: 10 claimed protein Synonym
- 13: PN: WO2014018423 PAGE: 215 claimed sequence Synonym
- 7: PN: EP2878667 TABLE: 5 claimed sequence Synonym
- (S)-2-(2-Amino-3-(1H-imidazol-4-yl)propanamido)acetic acid Synonym
- (S)-2-(2-Amino-3-(1H-imidazol-4-yl)propanamido)aceticacid Synonym
- 18: PN: WO2021026336 PAGE: 101 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.21 g/mol | CAS Common Chemistry |
| 212.20899999999997 g/mol | RDKit | |
| 212.209 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C(N)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LYCVKHSJGDMDLM-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 167-170 °C (decomp) | CAS Common Chemistry |
| Name | Histidylglycine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 124.58999999999999 Ų | RDKit |
| 124.59 Ų | RDKit | |
| 120.3 Ų | chempirical lib | |
| LogP | -0.6793999999999996 | RDKit |
| -0.6794 | RDKit | |
| Molar Refractivity | 52.83370000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 212.090940244 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.
External Resources
Convert
Quick conversion
MW = 212.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N4O3.
