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Molecule
N-Acetyl-L-Histidine
CAS: 2497-02-1 · C8H11N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2497-02-1
- Molecular Formula
- C8H11N3O3
- Molecular Mass
- 197.19 g/mol
Identifiers
CAS Registry Number
2497-02-1
SMILES
CC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI Key
KBOJOGQFRVVWBH-ZETCQYMHSA-N
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
Names and Synonyms
- N-Acetyl-L-Histidine Common Name
- L-Histidine, N-acetyl- Synonym
- Histidine, N-acetyl-, L- Synonym
- Histidine, N-acetyl- Synonym
- N-Acetyl-L-histidine Synonym
- N-Acetylhistidine Synonym
- α-N-Acetyl-L-histidine Synonym
- N2-Acetylhistidine Synonym
- WR 177589A Synonym
- Nα-Acetyl-L-histidine Synonym
- N-α-Acetyl-L-histidine Synonym
- Nα-Acetylhistidine Synonym
- Nα-Acetyl-L-histidine Synonym
- (2S)-2-Acetamido-3-(1H-imidazol-5-yl)propanoic acid Synonym
- (S)-2-Acetamido-3-(1H-imidazol-4-yl)propanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.19 g/mol | CAS Common Chemistry |
| 197.19400000000002 g/mol | RDKit | |
| 197.194 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 |
| 98.57 Ų | RDKit | |
| 94.28 Ų | chempirical lib | |
| LogP | 0.38180000000000014 | RDKit |
| 0.3818 | RDKit | |
| Molar Refractivity | 49.45330000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 197.080041212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 197.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N3O3.
