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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
Names and Synonyms:
Histidylglycine
Glycine, L-histidyl-
Glycine, N-L-histidyl-
L-Histidylglycine
Histidylglycine
N-(L-Histidyl)glycine
NSC 522626
153: PN: EP2161028 PAGE: 10 claimed protein
13: PN: WO2014018423 PAGE: 215 claimed sequence
7: PN: EP2878667 TABLE: 5 claimed sequence
(S)-2-(2-Amino-3-(1H-imidazol-4-yl)propanamido)acetic acid
(S)-2-(2-Amino-3-(1H-imidazol-4-yl)propanamido)aceticacid
18: PN: WO2021026336 PAGE: 101 claimed sequence
Identifiers:
SMILES:
N[C@@H](Cc1cnc[nH]1)C(O)=NCC(=O)O
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
Key Properties
Melting Point
167-170 °C (decomp)
CAS Common Chemistry
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 | 212.21 g/mol | CAS Common Chemistry |
| 212.20899999999997 g/mol | RDKit | |
| 212.090940244 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 |
| LogP | -0.6793999999999996 | RDKit |
| Molar Refractivity | 52.83370000000001 | RDKit |
