TL;DR: 3-(1H-imidazol-4-yl)-2-{[(4-methoxyphenyl)sulfonyl]amino}propanoic acid (CAS 1007971-46-1) is a chemical compound with molecular formula C13H15N3O5S and molecular weight 325.07324 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(1H-imidazol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
Also Known As: ((4-Methoxyphenyl)sulfonyl)histidine, 3-(1H-imidazol-4-yl)-2-(4-methoxybenzenesulfonamido)propanoic acid, 3-(1H-imidazol-4-yl)-2-{[(4-methoxyphenyl)sulfonyl]amino}propanoic acid, 3-(1H-imidazol-4-yl)-2-(4-methoxybenzenesulfonamido)propanoicacid, 3-imidazol-4-yl-2-{[(4-methoxyphenyl)sulfonyl]amino}propanoic acid
| Molecular Formula | C13H15N3O5S |
| Molecular Weight | 325.07324 g/mol |
| XLogP | 0.6 |
| Topological Polar Surface Area (TPSA) | 130.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 325.07324 Da |
| Heavy Atoms | 22 |
| Complexity | 471.0 |
| SMILES | COC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CN=CN2)C(=O)O |
| InChIKey | XCFMYDKRJDDNNX-UHFFFAOYSA-N |
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(1H-imidazol-4-yl)-2-{[(4-methoxyphenyl)sulfonyl]amino}propanoic acid. The TPSA of 130.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(1H-imidazol-4-yl)-2-{[(4-methoxyphenyl)sulfonyl]amino}propanoic acid. Following Lipinski's Rule of Five, 3-(1H-imidazol-4-yl)-2-{[(4-methoxyphenyl)sulfonyl]amino}propanoic acid has 3 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
The CAS number of 3-(1H-imidazol-4-yl)-2-{[(4-methoxyphenyl)sulfonyl]amino}propanoic acid is 1007971-46-1.
The molecular formula of 3-(1H-imidazol-4-yl)-2-{[(4-methoxyphenyl)sulfonyl]amino}propanoic acid is C13H15N3O5S.
The molecular weight of 3-(1H-imidazol-4-yl)-2-{[(4-methoxyphenyl)sulfonyl]amino}propanoic acid is 325.07324 g/mol.
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