3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid

C15H22N2O5S — CID 119169867

IUPAC3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid
SMILESCNS(=O)(=O)c1ccc(CCC(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H22N2O5S/c1-10(2)14(15(19)20)17-13(18)9-6-11-4-7-12(8-5-11)23(21,22)16-3/h4-5,7-8,10,14,16H,6,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyYLDDTSGULBQXQC-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.75
Rot. Bonds8

About 3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid

3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid (PubChem CID 119169867) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid
PubChem CID119169867
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid
SMILESCNS(=O)(=O)c1ccc(CCC(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H22N2O5S/c1-10(2)14(15(19)20)17-13(18)9-6-11-4-7-12(8-5-11)23(21,22)16-3/h4-5,7-8,10,14,16H,6,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyYLDDTSGULBQXQC-UHFFFAOYSA-N
XLogP0.75
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]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

(2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid
CID 119193799
2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid
CID 119225063
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
N-benzhydryl-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 18104745
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
CID 119368533
N-[1-(4-ethylphenyl)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 51181244
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55947271
3-[4-(methylsulfamoyl)phenyl]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 30402388
3-[4-(methylsulfamoyl)phenyl]-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 43873885
N-[1-(2-fluorophenyl)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 47007316
N-(2,2-diphenylethyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 27770572
3-[4-(methylsulfamoyl)phenyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]propanamide
CID 55619533

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid (CID 119169867) is 3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid is CNS(=O)(=O)c1ccc(CCC(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid?
The InChIKey is YLDDTSGULBQXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-10(2)14(15(19)20)17-13(18)9-6-11-4-7-12(8-5-11)23(21,22)16-3/h4-5,7-8,10,14,16H,6,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid?
3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid has a molecular weight of 342.42 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid is sourced from PubChem (CID 119169867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).