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N-Acetyl-L-Histidine
CAS: 2497-02-1 | C8H11N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2497-02-1
Molecular Formula:
C8H11N3O3
Molecular Mass:
197.19 g/mol
Names and Synonyms:
N-Acetyl-L-Histidine
L-Histidine, N-acetyl-
Histidine, N-acetyl-, L-
Histidine, N-acetyl-
N-Acetyl-L-histidine
N-Acetylhistidine
α-N-Acetyl-L-histidine
N2-Acetylhistidine
WR 177589A
Nα-Acetyl-L-histidine
N-α-Acetyl-L-histidine
Nα-Acetylhistidine
Nα-Acetyl-L-histidine
(2S)-2-Acetamido-3-(1H-imidazol-5-yl)propanoic acid
(S)-2-Acetamido-3-(1H-imidazol-4-yl)propanoicacid
Identifiers:
SMILES:
CC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI:
InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
Key Properties
Melting Point
164-165 °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 | 197.19 g/mol | CAS Common Chemistry |
| 197.19400000000002 g/mol | RDKit | |
| 197.080041212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KBOJOGQFRVVWBH-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C (decomp) | CAS Common Chemistry |
| Name | N-Acetyl-L-histidine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.57000000000001 Ų | RDKit |
| LogP | 0.38180000000000014 | RDKit |
| Molar Refractivity | 49.45330000000001 | RDKit |
