TL;DR: 2-(3-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CAS 1214234-65-7) is a chemical compound with molecular formula C31H32N2O7 and molecular weight 544.22095 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Also Known As: 2-(3-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid, 2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid, N-[3-(3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoyl]-5-hydroxytryptophan
| Molecular Formula | C31H32N2O7 |
| Molecular Weight | 544.22095 g/mol |
| XLogP | 5.1 |
| Topological Polar Surface Area (TPSA) | 142.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 544.22095 Da |
| Heavy Atoms | 40 |
| Complexity | 1040.0 |
| SMILES | CC1=C(C(=O)OC2=C(C3=C(C=C12)C(=CO3)C(C)(C)C)C)CCC(=O)NC(CC4=CNC5=C4C=C(C=C5)O)C(=O)O |
| InChIKey | WOKWXFQIZJHFTD-UHFFFAOYSA-N |
The XLogP value of 5.1 indicates that 2-(3-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 142.0 Ų indicates high polarity, suggesting 2-(3-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-(3-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has 4 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 2-(3-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is 1214234-65-7.
The molecular formula of 2-(3-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is C31H32N2O7.
The molecular weight of 2-(3-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is 544.22095 g/mol.
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