4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid

C12H23NO5S — CID 90883716

IUPAC4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid
SMILESCC(C)CCS(=O)(=O)CC(CC(=O)N(C)C)C(=O)O
InChIInChI=1S/C12H23NO5S/c1-9(2)5-6-19(17,18)8-10(12(15)16)7-11(14)13(3)4/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyWJQCNMSHTVINKX-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.63
Rot. Bonds8

About 4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid

4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid (PubChem CID 90883716) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid
PubChem CID90883716
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid
SMILESCC(C)CCS(=O)(=O)CC(CC(=O)N(C)C)C(=O)O
InChIInChI=1S/C12H23NO5S/c1-9(2)5-6-19(17,18)8-10(12(15)16)7-11(14)13(3)4/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyWJQCNMSHTVINKX-UHFFFAOYSA-N
XLogP0.63
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid?
The IUPAC name of 4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid (CID 90883716) is 4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid is CC(C)CCS(=O)(=O)CC(CC(=O)N(C)C)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid?
The InChIKey is WJQCNMSHTVINKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-9(2)5-6-19(17,18)8-10(12(15)16)7-11(14)13(3)4/h9-10H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid?
4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid has a molecular weight of 293.38 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 90883716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).