5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid

C20H28N2O9S — CID 23645113

IUPAC5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid
SMILESCCCC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H28N2O9S/c1-2-5-13(19(27)22-14(12-23)10-18(25)26)6-3-4-9-21-32(30,31)15-7-8-17(24)16(11-15)20(28)29/h7-8,11-14,21,24H,2-6,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t13?,14-/m0/s1
InChIKeyJKGLLROZZOXBOO-KZUDCZAMSA-N
MW472.52 g/mol
LogP1.11
Rot. Bonds15

About 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid

5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 23645113) has the molecular formula C20H28N2O9S and a molecular weight of 472.52 g/mol. Its IUPAC name is 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID23645113
Molecular FormulaC20H28N2O9S
Molecular Weight472.52 g/mol
Exact Mass472.15
IUPAC Name5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid
SMILESCCCC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H28N2O9S/c1-2-5-13(19(27)22-14(12-23)10-18(25)26)6-3-4-9-21-32(30,31)15-7-8-17(24)16(11-15)20(28)29/h7-8,11-14,21,24H,2-6,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t13?,14-/m0/s1
InChIKeyJKGLLROZZOXBOO-KZUDCZAMSA-N
XLogP1.11
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.11
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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Related Compounds

5-(4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl)-2-Hydroxy-Benzoic Acid
CID 5287429
5-{[(4-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}phenyl)methyl]sulfamoyl}-2-hydroxybenzoic acid
CID 5327302
Inhibitor 66a
CID 5327308
Inhibitor 69a
CID 5327330
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-phenylpentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 9870833
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(thiophen-2-yl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645126
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(3-chlorophenyl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 10459952
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(propan-2-yl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645114
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(2-methylpropyl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645115
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(2-fluorophenyl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645118
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(3-fluorophenyl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645119
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(4-fluorophenyl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645120

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid (CID 23645113) is 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid is CCCC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is JKGLLROZZOXBOO-KZUDCZAMSA-N. The full InChI is InChI=1S/C20H28N2O9S/c1-2-5-13(19(27)22-14(12-23)10-18(25)26)6-3-4-9-21-32(30,31)15-7-8-17(24)16(11-15)20(28)29/h7-8,11-14,21,24H,2-6,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t13?,14-/m0/s1.
What are the key properties of 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid?
5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 472.52 g/mol, XLogP of 1.11, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]octylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 23645113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).