(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid

C29H28N2O6S — CID 11562816

About (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 11562816) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
• PubChem CID: 11562816
• Molecular Formula: C29H28N2O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.17
• IUPAC Name: (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
• SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3cccc(OC)c3)c3ccccc23)C(=O)O)cc1
• InChI: InChI=1S/C29H28N2O6S/c1-3-4-16-37-23-12-14-25(15-13-23)38(34,35)30-27(29(32)33)18-22-20-31(28-11-6-5-10-26(22)28)19-21-8-7-9-24(17-21)36-2/h5-15,17,20,27,30H,16,18-19H2,1-2H3,(H,32,33)/t27-/m1/s1
• InChIKey: HFYHIOUJZNQLMV-HHHXNRCGSA-N
• XLogP: 4.07
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid?

The IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid (CID 11562816) is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid.

What is the SMILES notation for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid?

The canonical SMILES for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3cccc(OC)c3)c3ccccc23)C(=O)O)cc1.

What is the InChIKey of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid?

The InChIKey is HFYHIOUJZNQLMV-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-3-4-16-37-23-12-14-25(15-13-23)38(34,35)30-27(29(32)33)18-22-20-31(28-11-6-5-10-26(22)28)19-21-8-7-9-24(17-21)36-2/h5-15,17,20,27,30H,16,18-19H2,1-2H3,(H,32,33)/t27-/m1/s1.

What are the key properties of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid?

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 532.62 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 11562816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).