2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid

C26H36FN3O5SSi — CID 67319384

About 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid

2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid (PubChem CID 67319384) has the molecular formula C26H36FN3O5SSi and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid
• PubChem CID: 67319384
• Molecular Formula: C26H36FN3O5SSi
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.21
• IUPAC Name: 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid
• SMILES: CC(C(=O)O)c1cn(C[C@@H](CCO[Si](C)(C)C(C)(C)C)NS(=O)(=O)c2ccc(F)cc2)c2ncccc12
• InChI: InChI=1S/C26H36FN3O5SSi/c1-18(25(31)32)23-17-30(24-22(23)8-7-14-28-24)16-20(13-15-35-37(5,6)26(2,3)4)29-36(33,34)21-11-9-19(27)10-12-21/h7-12,14,17-18,20,29H,13,15-16H2,1-6H3,(H,31,32)/t18?,20-/m1/s1
• InChIKey: ZMMXVMSDPCVBFG-ROPPNANJSA-N
• XLogP: 5.12
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid?

The IUPAC name of 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid (CID 67319384) is 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid.

What is the SMILES notation for 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid?

The canonical SMILES for 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid is CC(C(=O)O)c1cn(C[C@@H](CCO[Si](C)(C)C(C)(C)C)NS(=O)(=O)c2ccc(F)cc2)c2ncccc12.

What is the InChIKey of 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid?

The InChIKey is ZMMXVMSDPCVBFG-ROPPNANJSA-N. The full InChI is InChI=1S/C26H36FN3O5SSi/c1-18(25(31)32)23-17-30(24-22(23)8-7-14-28-24)16-20(13-15-35-37(5,6)26(2,3)4)29-36(33,34)21-11-9-19(27)10-12-21/h7-12,14,17-18,20,29H,13,15-16H2,1-6H3,(H,31,32)/t18?,20-/m1/s1.

What are the key properties of 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid?

2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid has a molecular weight of 549.74 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid is sourced from PubChem (CID 67319384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).