3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid

C16H24N2O5S — CID 119190814

IUPAC3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C16H24N2O5S/c1-4-12(3)17-24(22,23)14-8-6-13(7-9-14)16(21)18(5-2)11-10-15(19)20/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyOSOASSOHGOEIGF-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.70
Rot. Bonds9

About 3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid

3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid (PubChem CID 119190814) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid
PubChem CID119190814
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C16H24N2O5S/c1-4-12(3)17-24(22,23)14-8-6-13(7-9-14)16(21)18(5-2)11-10-15(19)20/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyOSOASSOHGOEIGF-UHFFFAOYSA-N
XLogP1.70
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(butan-2-ylsulfamoyl)benzoyl]-propylamino]acetic acid
CID 119204732
2-[[4-(butan-2-ylsulfamoyl)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192606
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid
CID 119191082
4-(butan-2-ylsulfamoyl)-N-[2-(diethylamino)ethyl]benzamide
CID 43007097
N-(1-aminopropan-2-yl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 119584388
3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid
CID 61008573
3-[ethyl-(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 61007975
3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid
CID 119191122
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid (CID 119190814) is 3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid is CCC(C)NS(=O)(=O)c1ccc(C(=O)N(CC)CCC(=O)O)cc1.
What is the InChIKey of 3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid?
The InChIKey is OSOASSOHGOEIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-4-12(3)17-24(22,23)14-8-6-13(7-9-14)16(21)18(5-2)11-10-15(19)20/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid?
3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid has a molecular weight of 356.44 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 119190814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).