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

C13H18N2O5S — CID 119225063

IUPAC2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid
SMILESCNS(=O)(=O)c1ccc(CCC(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C13H18N2O5S/c1-9(13(17)18)15-12(16)8-5-10-3-6-11(7-4-10)21(19,20)14-2/h3-4,6-7,9,14H,5,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBQVAIDOYTZDWCN-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.12
Rot. Bonds7

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

2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid (PubChem CID 119225063) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid
PubChem CID119225063
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid
SMILESCNS(=O)(=O)c1ccc(CCC(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C13H18N2O5S/c1-9(13(17)18)15-12(16)8-5-10-3-6-11(7-4-10)21(19,20)14-2/h3-4,6-7,9,14H,5,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBQVAIDOYTZDWCN-UHFFFAOYSA-N
XLogP0.12
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid
CID 119169867
(2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid
CID 119193799
N-benzhydryl-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 18104745
(2R)-2-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]propanoic acid
CID 119243803
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
3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 119252165

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid?
The IUPAC name of 2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid (CID 119225063) is 2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid is CNS(=O)(=O)c1ccc(CCC(=O)NC(C)C(=O)O)cc1.
What is the InChIKey of 2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid?
The InChIKey is BQVAIDOYTZDWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9(13(17)18)15-12(16)8-5-10-3-6-11(7-4-10)21(19,20)14-2/h3-4,6-7,9,14H,5,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid?
2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid is sourced from PubChem (CID 119225063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).