2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid

C13H17NO5S — CID 82165197

IUPAC2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid
SMILESCC(C)CC(=O)c1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-9(2)7-12(15)10-3-5-11(6-4-10)20(18,19)14-8-13(16)17/h3-6,9,14H,7-8H2,1-2H3,(H,16,17)
InChIKeyZQANCYNHJJJVRN-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.28
Rot. Bonds7

About 2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid

2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid (PubChem CID 82165197) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid
PubChem CID82165197
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid
SMILESCC(C)CC(=O)c1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-9(2)7-12(15)10-3-5-11(6-4-10)20(18,19)14-8-13(16)17/h3-6,9,14H,7-8H2,1-2H3,(H,16,17)
InChIKeyZQANCYNHJJJVRN-UHFFFAOYSA-N
XLogP1.28
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-butanoylphenyl)sulfonylamino]acetic acid
CID 82164610
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
CID 169487948
2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide
CID 82165261
1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one
CID 82165274
4-[[4-(carboxymethylsulfamoyl)phenyl]carbamoyl]benzoic acid
CID 22456332
2-[[4-(ethylsulfamoyl)benzoyl]amino]acetic acid
CID 16768249
2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid
CID 22456362
2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588445
2-[(4-pyridin-4-ylphenyl)sulfonylamino]acetic acid
CID 110454054
2-[4-[2-[(4-chlorophenyl)sulfonylamino]acetyl]phenyl]acetic acid
CID 14536989

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid (CID 82165197) is 2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid is CC(C)CC(=O)c1ccc(S(=O)(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is ZQANCYNHJJJVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9(2)7-12(15)10-3-5-11(6-4-10)20(18,19)14-8-13(16)17/h3-6,9,14H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid?
2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 82165197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).