TL;DR: L-Alaninamide, N-acetyl-L-alanyl-N-(4-((1-(aminocarbonyl)-2-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(1R*,2R*)))- (CAS 133683-31-5) is a chemical compound with molecular formula C22H41N5O6 and molecular weight 471.3057 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
Also Known As: L-Alaninamide, N-acetyl-L-alanyl-N-(4-((1-(aminocarbonyl)-2-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(1R*,2R*)))-, (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(1S,2S)-1-carbamoyl-2-methyl-butyl]-3-hydroxy-6-methyl-heptanamide, (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide, L-Alaninamide, N-acetyl-L-alanyl-N-[4-[[1-(aminocarbonyl)-2-methylbutyl]amino]-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]-, [1S-[1R*,2R*,4(1R*,2R*)]]-, N-Acetyl-L-alanyl-N-[(3S,4S)-1-{[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-L-alaninamide
| Molecular Formula | C22H41N5O6 |
| Molecular Weight | 471.3057 g/mol |
| XLogP | 0.1 |
| Topological Polar Surface Area (TPSA) | 180.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 14 |
| Exact Mass | 471.3057 Da |
| Heavy Atoms | 33 |
| Complexity | 699.0 |
| SMILES | CC[C@H](C)[C@@H](C(=O)N)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C)O |
| InChIKey | PRFZKHRRSXBYLO-JKDGDXCRSA-N |
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for L-Alaninamide, N-acetyl-L-alanyl-N-(4-((1-(aminocarbonyl)-2-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(1R*,2R*)))-. The TPSA of 180.0 Ų indicates high polarity, suggesting L-Alaninamide, N-acetyl-L-alanyl-N-(4-((1-(aminocarbonyl)-2-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(1R*,2R*)))- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, L-Alaninamide, N-acetyl-L-alanyl-N-(4-((1-(aminocarbonyl)-2-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(1R*,2R*)))- has 6 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of L-Alaninamide, N-acetyl-L-alanyl-N-(4-((1-(aminocarbonyl)-2-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(1R*,2R*)))- is 133683-31-5.
The molecular formula of L-Alaninamide, N-acetyl-L-alanyl-N-(4-((1-(aminocarbonyl)-2-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(1R*,2R*)))- is C22H41N5O6.
The molecular weight of L-Alaninamide, N-acetyl-L-alanyl-N-(4-((1-(aminocarbonyl)-2-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(1R*,2R*)))- is 471.3057 g/mol.
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