(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid

C29H27FN2O5S — CID 68812447

About (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid

(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid (PubChem CID 68812447) has the molecular formula C29H27FN2O5S and a molecular weight of 534.61 g/mol. Its IUPAC name is (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid
• PubChem CID: 68812447
• Molecular Formula: C29H27FN2O5S
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.16
• IUPAC Name: (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid
• SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c(C)n(Cc3cccc(F)c3)c3ccccc23)C(=O)O)cc1
• InChI: InChI=1S/C29H27FN2O5S/c1-3-4-16-37-23-12-14-24(15-13-23)38(35,36)31-27(29(33)34)18-26-20(2)32(28-11-6-5-10-25(26)28)19-21-8-7-9-22(30)17-21/h5-15,17,27,31H,16,18-19H2,1-2H3,(H,33,34)/t27-/m0/s1
• InChIKey: CMHUBZIPUQVCRC-MHZLTWQESA-N
• XLogP: 4.51
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid?

The IUPAC name of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid (CID 68812447) is (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c(C)n(Cc3cccc(F)c3)c3ccccc23)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid?

The InChIKey is CMHUBZIPUQVCRC-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27FN2O5S/c1-3-4-16-37-23-12-14-24(15-13-23)38(35,36)31-27(29(33)34)18-26-20(2)32(28-11-6-5-10-25(26)28)19-21-8-7-9-22(30)17-21/h5-15,17,27,31H,16,18-19H2,1-2H3,(H,33,34)/t27-/m0/s1.

What are the key properties of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid?

(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid has a molecular weight of 534.61 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 68812447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).