3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid

C25H24FN3O7S — CID 134540571

About 3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid

3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid (PubChem CID 134540571) has the molecular formula C25H24FN3O7S and a molecular weight of 529.55 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
• PubChem CID: 134540571
• Molecular Formula: C25H24FN3O7S
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.13
• IUPAC Name: 3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)NC(Cc2ccc(F)cc2)C(=O)O)cc1
• InChI: InChI=1S/C25H24FN3O7S/c1-16-2-12-21(13-3-16)37(35,36)28-22(14-18-6-10-20(11-7-18)29(33)34)24(30)27-23(25(31)32)15-17-4-8-19(26)9-5-17/h2-13,22-23,28H,14-15H2,1H3,(H,27,30)(H,31,32)
• InChIKey: CANDZBQUXNGRQM-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 155.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid?

The IUPAC name of 3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid (CID 134540571) is 3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid?

The canonical SMILES for 3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)NC(Cc2ccc(F)cc2)C(=O)O)cc1.

What is the InChIKey of 3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid?

The InChIKey is CANDZBQUXNGRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O7S/c1-16-2-12-21(13-3-16)37(35,36)28-22(14-18-6-10-20(11-7-18)29(33)34)24(30)27-23(25(31)32)15-17-4-8-19(26)9-5-17/h2-13,22-23,28H,14-15H2,1H3,(H,27,30)(H,31,32).

What are the key properties of 3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid?

3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid has a molecular weight of 529.55 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 134540571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).