3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid

C23H26N4O7S — CID 87952441

About 3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid

3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid (PubChem CID 87952441) has the molecular formula C23H26N4O7S and a molecular weight of 502.55 g/mol. Its IUPAC name is 3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid
• PubChem CID: 87952441
• Molecular Formula: C23H26N4O7S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.15
• IUPAC Name: 3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)NC(C=O)CC(=O)O)c(O[C@H](C)[C@H](C)n2ncc3ccccc32)c1
• InChI: InChI=1S/C23H26N4O7S/c1-14(27-20-7-5-4-6-17(20)12-24-27)15(2)34-21-10-18(25-16(3)29)8-9-22(21)35(32,33)26-19(13-28)11-23(30)31/h4-10,12-15,19,26H,11H2,1-3H3,(H,25,29)(H,30,31)/t14-,15+,19?/m0/s1
• InChIKey: GMKXYXOSKNOEIO-FPHLKLNRSA-N
• XLogP: 2.34
• TPSA: 156.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid?

The IUPAC name of 3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid (CID 87952441) is 3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid is CC(=O)Nc1ccc(S(=O)(=O)NC(C=O)CC(=O)O)c(O[C@H](C)[C@H](C)n2ncc3ccccc32)c1.

What is the InChIKey of 3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid?

The InChIKey is GMKXYXOSKNOEIO-FPHLKLNRSA-N. The full InChI is InChI=1S/C23H26N4O7S/c1-14(27-20-7-5-4-6-17(20)12-24-27)15(2)34-21-10-18(25-16(3)29)8-9-22(21)35(32,33)26-19(13-28)11-23(30)31/h4-10,12-15,19,26H,11H2,1-3H3,(H,25,29)(H,30,31)/t14-,15+,19?/m0/s1.

What are the key properties of 3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid?

3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid has a molecular weight of 502.55 g/mol, XLogP of 2.34, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-acetamido-2-[(2R,3S)-3-indazol-1-ylbutan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 87952441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).