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

C28H26N2O6S — CID 68815280

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

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 68815280) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid
• PubChem CID: 68815280
• Molecular Formula: C28H26N2O6S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.15
• IUPAC Name: (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid
• SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(O)cc3)c3ccccc23)C(=O)O)cc1
• InChI: InChI=1S/C28H26N2O6S/c1-2-3-16-36-23-12-14-24(15-13-23)37(34,35)29-26(28(32)33)17-21-19-30(27-7-5-4-6-25(21)27)18-20-8-10-22(31)11-9-20/h4-15,19,26,29,31H,16-18H2,1H3,(H,32,33)/t26-/m1/s1
• InChIKey: OTCPAMZCNOHDCS-AREMUKBSSA-N
• XLogP: 3.77
• TPSA: 117.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
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-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid?

The IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid (CID 68815280) is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid.

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

The canonical SMILES for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(O)cc3)c3ccccc23)C(=O)O)cc1.

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

The InChIKey is OTCPAMZCNOHDCS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-2-3-16-36-23-12-14-24(15-13-23)37(34,35)29-26(28(32)33)17-21-19-30(27-7-5-4-6-25(21)27)18-20-8-10-22(31)11-9-20/h4-15,19,26,29,31H,16-18H2,1H3,(H,32,33)/t26-/m1/s1.

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

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 518.59 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 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-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 68815280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).