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Molecule
N-Benzoyl-L-Histidine
CAS: 5354-94-9 · C13H13N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5354-94-9
- Molecular Formula
- C13H13N3O3
- Molecular Mass
- 259.27 g/mol
Identifiers
CAS Registry Number
5354-94-9
SMILES
O=C(O)[C@H](Cc1cnc[nH]1)N=C(O)c1ccccc1
InChI Key
AUDPUFBIVWMAED-NSHDSACASA-N
InChI
InChI=1S/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)/t11-/m0/s1
Names and Synonyms
- N-Benzoyl-L-Histidine Synonym
- L-Histidine, N-benzoyl- Synonym
- Histidine, N-benzoyl-, L- Synonym
- N-Benzoyl-L-histidine Synonym
- N-Benzoylhistidine Synonym
- α-N-Benzoyl-L-histidine Synonym
- Nα-Benzoyl-L-histidine Synonym
- Nα-Benzoylhistidine Synonym
- NSC 306118 Synonym
- (S)-2-Benzoylamino-3-(1H-imidazol-4-yl)propanoic acid Synonym
- (2S)-3-(1H-Imidazol-4-yl)-2-(phenylformamido)propanoic acid Synonym
- (2S)-2-Benzamido-3-(1H-imidazol-3-ium-5-yl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.27 g/mol | CAS Common Chemistry |
| 259.26500000000004 g/mol | RDKit | |
| 259.265 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C=1C=CC=CC1)CC2=CN=CN2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AUDPUFBIVWMAED-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 249 °C | CAS Common Chemistry |
| Name | N-Benzoyl-L-histidine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.57 Ų | RDKit |
| 94.28 Ų | chempirical lib | |
| LogP | 1.4102000000000001 | RDKit |
| 1.4102 | RDKit | |
| Molar Refractivity | 69.32330000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 259.095691276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 259.27 g/mol. Edit any field — others recompute live.
