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

C23H25ClN2O9S — CID 10459952

IUPAC5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(3-chlorophenyl)-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)c1cccc(Cl)c1
InChIInChI=1S/C23H25ClN2O9S/c24-15-5-3-4-14(10-15)18(22(31)26-16(13-27)11-21(29)30)6-1-2-9-25-36(34,35)17-7-8-20(28)19(12-17)23(32)33/h3-5,7-8,10,12-13,16,18,25,28H,1-2,6,9,11H2,(H,26,31)(H,29,30)(H,32,33)/t16-,18?/m0/s1
InChIKeyQMXUGTZIEHBWFZ-ATNAJCNCSA-N
MW540.98 g/mol
LogP2.13
Rot. Bonds14

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

5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(3-chlorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid (PubChem CID 10459952) has the molecular formula C23H25ClN2O9S and a molecular weight of 540.98 g/mol. Its IUPAC name is 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(3-chlorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(3-chlorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid
PubChem CID10459952
Molecular FormulaC23H25ClN2O9S
Molecular Weight540.98 g/mol
Exact Mass540.10
IUPAC Name5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(3-chlorophenyl)-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)c1cccc(Cl)c1
InChIInChI=1S/C23H25ClN2O9S/c24-15-5-3-4-14(10-15)18(22(31)26-16(13-27)11-21(29)30)6-1-2-9-25-36(34,35)17-7-8-20(28)19(12-17)23(32)33/h3-5,7-8,10,12-13,16,18,25,28H,1-2,6,9,11H2,(H,26,31)(H,29,30)(H,32,33)/t16-,18?/m0/s1
InChIKeyQMXUGTZIEHBWFZ-ATNAJCNCSA-N
XLogP2.13
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.98
LogP ≤ 52.13
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-(3-chlorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(3-chlorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid (CID 10459952) is 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(3-chlorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(3-chlorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(3-chlorophenyl)-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)c1cccc(Cl)c1.
What is the InChIKey of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(3-chlorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is QMXUGTZIEHBWFZ-ATNAJCNCSA-N. The full InChI is InChI=1S/C23H25ClN2O9S/c24-15-5-3-4-14(10-15)18(22(31)26-16(13-27)11-21(29)30)6-1-2-9-25-36(34,35)17-7-8-20(28)19(12-17)23(32)33/h3-5,7-8,10,12-13,16,18,25,28H,1-2,6,9,11H2,(H,26,31)(H,29,30)(H,32,33)/t16-,18?/m0/s1.
What are the key properties of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(3-chlorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-(3-chlorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 540.98 g/mol, XLogP of 2.13, 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-(3-chlorophenyl)-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 10459952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).