About (E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid
(E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid (PubChem CID 135304566) has the molecular formula C30H31NO6S
and a molecular weight of 533.65 g/mol. Its IUPAC name is (E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid |
|---|
| PubChem CID | 135304566 |
|---|
| Molecular Formula | C30H31NO6S |
|---|
| Molecular Weight | 533.65 g/mol |
|---|
| Exact Mass | 533.19 |
|---|
| IUPAC Name | (E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid |
|---|
| SMILES | CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 |
|---|
| InChI | InChI=1S/C30H31NO6S/c1-21(2)4-12-25-13-7-24(11-19-30(33)34)20-28(25)31-29(32)18-10-23-8-14-26(15-9-23)37-38(35,36)27-16-5-22(3)6-17-27/h4-9,11,13-17,19-20H,10,12,18H2,1-3H3,(H,31,32)(H,33,34)/b19-11+ |
|---|
| InChIKey | GNHOJNHOYDTILE-YBFXNURJSA-N |
|---|
| XLogP | 5.94 |
|---|
| TPSA | 109.77 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 533.65 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid (CID 135304566) is (E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid is CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid?
The InChIKey is GNHOJNHOYDTILE-YBFXNURJSA-N. The full InChI is InChI=1S/C30H31NO6S/c1-21(2)4-12-25-13-7-24(11-19-30(33)34)20-28(25)31-29(32)18-10-23-8-14-26(15-9-23)37-38(35,36)27-16-5-22(3)6-17-27/h4-9,11,13-17,19-20H,10,12,18H2,1-3H3,(H,31,32)(H,33,34)/b19-11+.
What are the key properties of (E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid has a molecular weight of 533.65 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).