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

C19H26N2O9S — CID 23645112

IUPAC5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]heptylsulfamoyl]-2-hydroxybenzoic acid
SMILESCCC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C19H26N2O9S/c1-2-12(18(26)21-13(11-22)9-17(24)25)5-3-4-8-20-31(29,30)14-6-7-16(23)15(10-14)19(27)28/h6-7,10-13,20,23H,2-5,8-9H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t12?,13-/m0/s1
InChIKeyGCINBQFWBQNSMD-ABLWVSNPSA-N
MW458.49 g/mol
LogP0.72
Rot. Bonds14

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

5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]heptylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 23645112) has the molecular formula C19H26N2O9S and a molecular weight of 458.49 g/mol. Its IUPAC name is 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]heptylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]heptylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID23645112
Molecular FormulaC19H26N2O9S
Molecular Weight458.49 g/mol
Exact Mass458.14
IUPAC Name5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]heptylsulfamoyl]-2-hydroxybenzoic acid
SMILESCCC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C19H26N2O9S/c1-2-12(18(26)21-13(11-22)9-17(24)25)5-3-4-8-20-31(29,30)14-6-7-16(23)15(10-14)19(27)28/h6-7,10-13,20,23H,2-5,8-9H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t12?,13-/m0/s1
InChIKeyGCINBQFWBQNSMD-ABLWVSNPSA-N
XLogP0.72
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 50.72
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-propylpentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645113
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]heptylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]heptylsulfamoyl]-2-hydroxybenzoic acid (CID 23645112) is 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]heptylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]heptylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]heptylsulfamoyl]-2-hydroxybenzoic acid is CCC(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]heptylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is GCINBQFWBQNSMD-ABLWVSNPSA-N. The full InChI is InChI=1S/C19H26N2O9S/c1-2-12(18(26)21-13(11-22)9-17(24)25)5-3-4-8-20-31(29,30)14-6-7-16(23)15(10-14)19(27)28/h6-7,10-13,20,23H,2-5,8-9H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t12?,13-/m0/s1.
What are the key properties of 5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]heptylsulfamoyl]-2-hydroxybenzoic acid?
5-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]heptylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 458.49 g/mol, XLogP of 0.72, 14 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]heptylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 23645112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).