3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid

C12H15NO6S — CID 62901964

IUPAC3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid
SMILESCCC(C(N)=O)S(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H15NO6S/c1-3-9(11(13)14)20(17,18)10-6-7(12(15)16)4-5-8(10)19-2/h4-6,9H,3H2,1-2H3,(H2,13,14)(H,15,16)
InChIKeyAFYDYXAOMHPRIH-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.43
Rot. Bonds6

About 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid

3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid (PubChem CID 62901964) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid
PubChem CID62901964
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid
SMILESCCC(C(N)=O)S(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H15NO6S/c1-3-9(11(13)14)20(17,18)10-6-7(12(15)16)4-5-8(10)19-2/h4-6,9H,3H2,1-2H3,(H2,13,14)(H,15,16)
InChIKeyAFYDYXAOMHPRIH-UHFFFAOYSA-N
XLogP0.43
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid
CID 62383061
3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid
CID 43140684
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245
3-[2-hydroxypropyl(methyl)sulfamoyl]-4-methoxybenzoic acid
CID 62335009
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid
CID 61485281
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid
CID 43323257
4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
CID 103034367

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid?
The IUPAC name of 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid (CID 62901964) is 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid.
What is the SMILES notation for 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid?
The canonical SMILES for 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid is CCC(C(N)=O)S(=O)(=O)c1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid?
The InChIKey is AFYDYXAOMHPRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-3-9(11(13)14)20(17,18)10-6-7(12(15)16)4-5-8(10)19-2/h4-6,9H,3H2,1-2H3,(H2,13,14)(H,15,16).
What are the key properties of 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid?
3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid is sourced from PubChem (CID 62901964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).