3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid

C12H19N3O5S — CID 81066158

IUPAC3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid
SMILESCNC(=O)c1cc(S(=O)(=O)NCC(C)CC(=O)O)cn1C
InChIInChI=1S/C12H19N3O5S/c1-8(4-11(16)17)6-14-21(19,20)9-5-10(12(18)13-2)15(3)7-9/h5,7-8,14H,4,6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyDKFOUJXDBHSLHE-UHFFFAOYSA-N
MW317.37 g/mol
LogP-0.23
Rot. Bonds7

About 3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid

3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid (PubChem CID 81066158) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid
PubChem CID81066158
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid
SMILESCNC(=O)c1cc(S(=O)(=O)NCC(C)CC(=O)O)cn1C
InChIInChI=1S/C12H19N3O5S/c1-8(4-11(16)17)6-14-21(19,20)9-5-10(12(18)13-2)15(3)7-9/h5,7-8,14H,4,6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyDKFOUJXDBHSLHE-UHFFFAOYSA-N
XLogP-0.23
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 63298942
3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid
CID 81067194
(2S,3R)-3-hydroxy-2-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid
CID 104935223
4-[[(2R)-2-hydroxypropyl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 93081616
4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 115754747
4-[(1-hydroxycyclobutyl)methylsulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 115753892
4-[2-(ethylamino)ethylsulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 62664942
4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 65113366
(2S)-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 30063127
3-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-2-methylpropanoic acid
CID 62674475
4-(1-aminobutan-2-ylsulfamoyl)-N,1-dimethylpyrrole-2-carboxamide
CID 65193315
N,1-dimethyl-4-[[3-(propan-2-ylcarbamoylamino)phenyl]sulfamoyl]pyrrole-2-carboxamide
CID 39345340

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid (CID 81066158) is 3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid is CNC(=O)c1cc(S(=O)(=O)NCC(C)CC(=O)O)cn1C.
What is the InChIKey of 3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid?
The InChIKey is DKFOUJXDBHSLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-8(4-11(16)17)6-14-21(19,20)9-5-10(12(18)13-2)15(3)7-9/h5,7-8,14H,4,6H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid?
3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid has a molecular weight of 317.37 g/mol, XLogP of -0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 81066158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).