TL;DR: Phosphonic acid, [(3S)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]- (CAS 1246817-25-3) is a chemical compound with molecular formula C16H27N2O4P and molecular weight 342.17084 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(3S)-3-amino-4-(3-hexylanilino)-4-oxobutyl]phosphonic acid
Also Known As: nchembio804-comp2b, W140 trifluoroacetate salt, [(3S)-3-amino-4-(3-hexylanilino)-4-oxobutyl]phosphonic acid, [(3S)-3-Amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]phosphonic acid, W140
| Molecular Formula | C16H27N2O4P |
| Molecular Weight | 342.17084 g/mol |
| XLogP | -0.6 |
| Topological Polar Surface Area (TPSA) | 113.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 10 |
| Exact Mass | 342.17084 Da |
| Heavy Atoms | 23 |
| Complexity | 400.0 |
| SMILES | CCCCCCC1=CC(=CC=C1)NC(=O)[C@H](CCP(=O)(O)O)N |
| InChIKey | FWJRVGZWNDOOFH-HNNXBMFYSA-N |
The XLogP value of -0.6 indicates that Phosphonic acid, [(3S)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]- is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Phosphonic acid, [(3S)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]-. Following Lipinski's Rule of Five, Phosphonic acid, [(3S)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]- has 4 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
The CAS number of Phosphonic acid, [(3S)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]- is 1246817-25-3.
The molecular formula of Phosphonic acid, [(3S)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]- is C16H27N2O4P.
The molecular weight of Phosphonic acid, [(3S)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]- is 342.17084 g/mol.
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