TL;DR: Butanoic acid, L-threonyl-L-threonyl-L-asparaginyl-L-tyrosyl-L-2-amino- (CAS 123951-86-0) is a chemical compound with molecular formula C25H38N6O10 and molecular weight 582.26495 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoic acid
Also Known As: H-Thr-Thr-Asn-Tyr-Abu-OH, H-Thr-Thr-Asn-Tyr-alpha-Aminobutyric acid-OH, Butanoic acid, L-threonyl-L-threonyl-L-asparaginyl-L-tyrosyl-L-2-amino-, H-Thr-Thr-Asn-Tyr-.alpha.-Aminobutyric acid-OH, H-Thr-Thr-Asn-Tyr-Abu-OH; H-Thr-Thr-Asn-Tyr-.alpha.-Aminobutyric acid-OH
| Molecular Formula | C25H38N6O10 |
| Molecular Weight | 582.26495 g/mol |
| XLogP | -5.0 |
| Topological Polar Surface Area (TPSA) | 284.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 16 |
| Exact Mass | 582.26495 Da |
| Heavy Atoms | 41 |
| Complexity | 942.0 |
| SMILES | CC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N |
| InChIKey | SIDAAPWESWGTRF-QJYAINQKSA-N |
The XLogP value of -5.0 indicates that Butanoic acid, L-threonyl-L-threonyl-L-asparaginyl-L-tyrosyl-L-2-amino- is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 284.0 Ų indicates high polarity, suggesting Butanoic acid, L-threonyl-L-threonyl-L-asparaginyl-L-tyrosyl-L-2-amino- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Butanoic acid, L-threonyl-L-threonyl-L-asparaginyl-L-tyrosyl-L-2-amino- has 10 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of Butanoic acid, L-threonyl-L-threonyl-L-asparaginyl-L-tyrosyl-L-2-amino- is 123951-86-0.
The molecular formula of Butanoic acid, L-threonyl-L-threonyl-L-asparaginyl-L-tyrosyl-L-2-amino- is C25H38N6O10.
The molecular weight of Butanoic acid, L-threonyl-L-threonyl-L-asparaginyl-L-tyrosyl-L-2-amino- is 582.26495 g/mol.
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