2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C21H20N2O6S — CID 11560983

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)cc1
InChIInChI=1S/C21H20N2O6S/c1-2-3-10-29-16-5-7-17(8-6-16)30(27,28)23-20(21(25)26)11-14-13-22-19-9-4-15(24)12-18(14)19/h4-9,12-13,20,22-24H,10-11H2,1H3,(H,25,26)
InChIKeyYXUJHGQKTDWIHA-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.25
Rot. Bonds8

About 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 11560983) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID11560983
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)cc1
InChIInChI=1S/C21H20N2O6S/c1-2-3-10-29-16-5-7-17(8-6-16)30(27,28)23-20(21(25)26)11-14-13-22-19-9-4-15(24)12-18(14)19/h4-9,12-13,20,22-24H,10-11H2,1H3,(H,25,26)
InChIKeyYXUJHGQKTDWIHA-UHFFFAOYSA-N
XLogP2.25
TPSA128.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 11560983) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is YXUJHGQKTDWIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-2-3-10-29-16-5-7-17(8-6-16)30(27,28)23-20(21(25)26)11-14-13-22-19-9-4-15(24)12-18(14)19/h4-9,12-13,20,22-24H,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 428.47 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11560983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).