2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid

C11H17N3O6S — CID 107832704

IUPAC2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)NCCC(O)C(=O)O)n(C)c1
InChIInChI=1S/C11H17N3O6S/c1-12-21(19,20)7-5-8(14(2)6-7)10(16)13-4-3-9(15)11(17)18/h5-6,9,12,15H,3-4H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyDBMCQWFTLISIIG-UHFFFAOYSA-N
MW319.34 g/mol
LogP-1.50
Rot. Bonds7

About 2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid

2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid (PubChem CID 107832704) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
PubChem CID107832704
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)NCCC(O)C(=O)O)n(C)c1
InChIInChI=1S/C11H17N3O6S/c1-12-21(19,20)7-5-8(14(2)6-7)10(16)13-4-3-9(15)11(17)18/h5-6,9,12,15H,3-4H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyDBMCQWFTLISIIG-UHFFFAOYSA-N
XLogP-1.50
TPSA137.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104965020
(2S)-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 30063127
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 55742136
N-[2-(3,5-dimethylphenoxy)ethyl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 51125129
N,1-dimethyl-5-[(3-methylbutanoylamino)carbamoyl]pyrrole-3-sulfonamide
CID 32925642
N-[(2R)-1-hydroxybutan-2-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 93041462
1-methyl-4-(methylsulfamoyl)-N-[(2S)-2-pyrrolidin-1-ylbutyl]pyrrole-2-carboxamide
CID 92861908
N-cyclopentyl-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 34366355
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 55954561
2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107832370
(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107834565
N-(2-hydroxyethyl)-1-methyl-4-(methylsulfamoyl)-N-propan-2-ylpyrrole-2-carboxamide
CID 43573443

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid (CID 107832704) is 2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid is CNS(=O)(=O)c1cc(C(=O)NCCC(O)C(=O)O)n(C)c1.
What is the InChIKey of 2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid?
The InChIKey is DBMCQWFTLISIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-12-21(19,20)7-5-8(14(2)6-7)10(16)13-4-3-9(15)11(17)18/h5-6,9,12,15H,3-4H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid?
2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid has a molecular weight of 319.34 g/mol, XLogP of -1.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 107832704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).