TL;DR: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-((3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy)propanamido)propanoic acid (CAS 1214714-57-4) is a chemical compound with molecular formula C28H28N2O7 and molecular weight 504.18964 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(5-hydroxy-1H-indol-3-yl)-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]propanoic acid
Also Known As: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-((3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy)propanamido)propanoic acid, 3-(5-hydroxy-1H-indol-3-yl)-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]propanoic acid, 5-hydroxy-N-{2-[(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]propanoyl}tryptophan
| Molecular Formula | C28H28N2O7 |
| Molecular Weight | 504.18964 g/mol |
| XLogP | 4.3 |
| Topological Polar Surface Area (TPSA) | 138.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 504.18964 Da |
| Heavy Atoms | 37 |
| Complexity | 935.0 |
| SMILES | CC1=CC2=C(C3=C(CCCC3)C(=O)O2)C(=C1)OC(C)C(=O)NC(CC4=CNC5=C4C=C(C=C5)O)C(=O)O |
| InChIKey | LGRKDENWZSMPQI-UHFFFAOYSA-N |
The XLogP value of 4.3 indicates that 3-(5-hydroxy-1H-indol-3-yl)-2-(2-((3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy)propanamido)propanoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 138.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(5-hydroxy-1H-indol-3-yl)-2-(2-((3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy)propanamido)propanoic acid. Following Lipinski's Rule of Five, 3-(5-hydroxy-1H-indol-3-yl)-2-(2-((3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy)propanamido)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 3-(5-hydroxy-1H-indol-3-yl)-2-(2-((3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy)propanamido)propanoic acid is 1214714-57-4.
The molecular formula of 3-(5-hydroxy-1H-indol-3-yl)-2-(2-((3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy)propanamido)propanoic acid is C28H28N2O7.
The molecular weight of 3-(5-hydroxy-1H-indol-3-yl)-2-(2-((3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy)propanamido)propanoic acid is 504.18964 g/mol.
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