2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid

C20H22N2O8S — CID 59073840

IUPAC2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid
SMILESCC(=O)C[C@@H](CO)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C20H22N2O8S/c1-12(24)8-15(11-23)22-19(26)14-4-2-13(3-5-14)10-21-31(29,30)16-6-7-18(25)17(9-16)20(27)28/h2-7,9,15,21,23,25H,8,10-11H2,1H3,(H,22,26)(H,27,28)/t15-/m0/s1
InChIKeyCTVGEPBXLGJOAB-HNNXBMFYSA-N
MW450.47 g/mol
LogP0.64
Rot. Bonds10

About 2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid

2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid (PubChem CID 59073840) has the molecular formula C20H22N2O8S and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid
PubChem CID59073840
Molecular FormulaC20H22N2O8S
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Name2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid
SMILESCC(=O)C[C@@H](CO)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C20H22N2O8S/c1-12(24)8-15(11-23)22-19(26)14-4-2-13(3-5-14)10-21-31(29,30)16-6-7-18(25)17(9-16)20(27)28/h2-7,9,15,21,23,25H,8,10-11H2,1H3,(H,22,26)(H,27,28)/t15-/m0/s1
InChIKeyCTVGEPBXLGJOAB-HNNXBMFYSA-N
XLogP0.64
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid with MolForge

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Related Compounds

5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 20774914
5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 59073798
5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 90814128
5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 20774933
5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 59073801
3-(benzylsulfamoyl)-N-(1-hydroxybutan-2-yl)benzamide
CID 4227371
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid
CID 91257697
bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane
CID 159833289
N-[(1R)-2-hydroxy-1-phenylethyl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzamide
CID 51808937
5-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 106168283
2-hydroxy-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019383

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid (CID 59073840) is 2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid is CC(=O)C[C@@H](CO)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid?
The InChIKey is CTVGEPBXLGJOAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O8S/c1-12(24)8-15(11-23)22-19(26)14-4-2-13(3-5-14)10-21-31(29,30)16-6-7-18(25)17(9-16)20(27)28/h2-7,9,15,21,23,25H,8,10-11H2,1H3,(H,22,26)(H,27,28)/t15-/m0/s1.
What are the key properties of 2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid?
2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid has a molecular weight of 450.47 g/mol, XLogP of 0.64, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 59073840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).