5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid

C20H20N2O9S — CID 5287429

IUPAC5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESCC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1
InChIKeyLBAHOXPDTNUYCX-INIZCTEOSA-N
MW464.45 g/mol
LogP0.73
Rot. Bonds10

About 5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid

5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 5287429) has the molecular formula C20H20N2O9S and a molecular weight of 464.45 g/mol. Its IUPAC name is 5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID5287429
Molecular FormulaC20H20N2O9S
Molecular Weight464.45 g/mol
Exact Mass464.09
IUPAC Name5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESCC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1
InChIKeyLBAHOXPDTNUYCX-INIZCTEOSA-N
XLogP0.73
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
Inhibitor 73
CID 5327335
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-(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
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-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (CID 5287429) is 5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is LBAHOXPDTNUYCX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1.
What are the key properties of 5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 464.45 g/mol, XLogP of 0.73, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5287429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).