3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C25H33N3O5S — CID 162762466

About 3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 162762466) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 162762466
• Molecular Formula: C25H33N3O5S
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.21
• IUPAC Name: 3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: Cc1[nH]c2ccc(-c3csc(CC(NC(=O)OC(C)(C)C)C(=O)O)n3)cc2c1CC(C)(C)CO
• InChI: InChI=1S/C25H33N3O5S/c1-14-17(11-25(5,6)13-29)16-9-15(7-8-18(16)26-14)20-12-34-21(27-20)10-19(22(30)31)28-23(32)33-24(2,3)4/h7-9,12,19,26,29H,10-11,13H2,1-6H3,(H,28,32)(H,30,31)
• InChIKey: WJZPFLKFMWRSJW-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 124.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 162762466) is 3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1[nH]c2ccc(-c3csc(CC(NC(=O)OC(C)(C)C)C(=O)O)n3)cc2c1CC(C)(C)CO.

What is the InChIKey of 3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is WJZPFLKFMWRSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-14-17(11-25(5,6)13-29)16-9-15(7-8-18(16)26-14)20-12-34-21(27-20)10-19(22(30)31)28-23(32)33-24(2,3)4/h7-9,12,19,26,29H,10-11,13H2,1-6H3,(H,28,32)(H,30,31).

What are the key properties of 3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 487.62 g/mol, XLogP of 4.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1H-indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 162762466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).