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

C31H30N2O6S — CID 44592563

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

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 44592563) has the molecular formula C31H30N2O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid
• PubChem CID: 44592563
• Molecular Formula: C31H30N2O6S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.18
• IUPAC Name: (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid
• SMILES: C=CCOc1ccc(Cn2cc(C[C@@H](NS(=O)(=O)c3ccc(OCC#CC)cc3)C(=O)O)c3ccccc32)cc1
• InChI: InChI=1S/C31H30N2O6S/c1-3-5-19-39-26-14-16-27(17-15-26)40(36,37)32-29(31(34)35)20-24-22-33(30-9-7-6-8-28(24)30)21-23-10-12-25(13-11-23)38-18-4-2/h4,6-17,22,29,32H,2,18-21H2,1H3,(H,34,35)/t29-/m1/s1
• InChIKey: WJTLWRHMCRMRAJ-GDLZYMKVSA-N
• XLogP: 4.63
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid?

The IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid (CID 44592563) is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid.

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

The canonical SMILES for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid is C=CCOc1ccc(Cn2cc(C[C@@H](NS(=O)(=O)c3ccc(OCC#CC)cc3)C(=O)O)c3ccccc32)cc1.

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

The InChIKey is WJTLWRHMCRMRAJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H30N2O6S/c1-3-5-19-39-26-14-16-27(17-15-26)40(36,37)32-29(31(34)35)20-24-22-33(30-9-7-6-8-28(24)30)21-23-10-12-25(13-11-23)38-18-4-2/h4,6-17,22,29,32H,2,18-21H2,1H3,(H,34,35)/t29-/m1/s1.

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

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 558.66 g/mol, XLogP of 4.63, 13 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-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 44592563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).