About 2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid
2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid (PubChem CID 67583296) has the molecular formula C22H26F3N5O5S
and a molecular weight of 529.54 g/mol. Its IUPAC name is 2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid |
|---|
| PubChem CID | 67583296 |
|---|
| Molecular Formula | C22H26F3N5O5S |
|---|
| Molecular Weight | 529.54 g/mol |
|---|
| Exact Mass | 529.16 |
|---|
| IUPAC Name | 2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid |
|---|
| SMILES | CCCCS(=O)(=O)N(N)C(Cc1ccccc1C(=O)c1cc(/N=C/NN)cc(C(F)(F)F)c1)C(=O)O |
|---|
| InChI | InChI=1S/C22H26F3N5O5S/c1-2-3-8-36(34,35)30(27)19(21(32)33)11-14-6-4-5-7-18(14)20(31)15-9-16(22(23,24)25)12-17(10-15)28-13-29-26/h4-7,9-10,12-13,19H,2-3,8,11,26-27H2,1H3,(H,28,29)(H,32,33) |
|---|
| InChIKey | SASDOGRZFLWFEC-UHFFFAOYSA-N |
|---|
| XLogP | 2.36 |
|---|
| TPSA | 168.18 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 529.54 |
| LogP ≤ 5 | 2.36 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic 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 2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
The IUPAC name of 2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid (CID 67583296) is 2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
The canonical SMILES for 2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid is CCCCS(=O)(=O)N(N)C(Cc1ccccc1C(=O)c1cc(/N=C/NN)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
The InChIKey is SASDOGRZFLWFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O5S/c1-2-3-8-36(34,35)30(27)19(21(32)33)11-14-6-4-5-7-18(14)20(31)15-9-16(22(23,24)25)12-17(10-15)28-13-29-26/h4-7,9-10,12-13,19H,2-3,8,11,26-27H2,1H3,(H,28,29)(H,32,33).
What are the key properties of 2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid?
2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid has a molecular weight of 529.54 g/mol, XLogP of 2.36, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(butylsulfonyl)amino]-3-[2-[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]phenyl]propanoic acid is sourced from PubChem (CID 67583296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).