5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid

C23H25FN2O9S — CID 23645118

IUPAC5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1F
InChIInChI=1S/C23H25FN2O9S/c24-19-7-2-1-5-16(19)17(22(31)26-14(13-27)11-21(29)30)6-3-4-10-25-36(34,35)15-8-9-20(28)18(12-15)23(32)33/h1-2,5,7-9,12-14,17,25,28H,3-4,6,10-11H2,(H,26,31)(H,29,30)(H,32,33)/t14-,17?/m0/s1
InChIKeyCQGWQDICDOFQFE-MBIQTGHCSA-N
MW524.52 g/mol
LogP1.62
Rot. Bonds14

About 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid

5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid (PubChem CID 23645118) has the molecular formula C23H25FN2O9S and a molecular weight of 524.52 g/mol. Its IUPAC name is 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid
PubChem CID23645118
Molecular FormulaC23H25FN2O9S
Molecular Weight524.52 g/mol
Exact Mass524.13
IUPAC Name5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1F
InChIInChI=1S/C23H25FN2O9S/c24-19-7-2-1-5-16(19)17(22(31)26-14(13-27)11-21(29)30)6-3-4-10-25-36(34,35)15-8-9-20(28)18(12-15)23(32)33/h1-2,5,7-9,12-14,17,25,28H,3-4,6,10-11H2,(H,26,31)(H,29,30)(H,32,33)/t14-,17?/m0/s1
InChIKeyCQGWQDICDOFQFE-MBIQTGHCSA-N
XLogP1.62
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid (CID 23645118) is 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid is O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1F.
What is the InChIKey of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is CQGWQDICDOFQFE-MBIQTGHCSA-N. The full InChI is InChI=1S/C23H25FN2O9S/c24-19-7-2-1-5-16(19)17(22(31)26-14(13-27)11-21(29)30)6-3-4-10-25-36(34,35)15-8-9-20(28)18(12-15)23(32)33/h1-2,5,7-9,12-14,17,25,28H,3-4,6,10-11H2,(H,26,31)(H,29,30)(H,32,33)/t14-,17?/m0/s1.
What are the key properties of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 524.52 g/mol, XLogP of 1.62, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(2-fluorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 23645118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).