3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid

C12H23NO5S — CID 105354742

IUPAC3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid
SMILESCCCC(C)NC(=O)CS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO5S/c1-5-6-9(4)13-10(14)7-19(17,18)11(8(2)3)12(15)16/h8-9,11H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyZQNXGKUNWVCXRW-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.82
Rot. Bonds8

About 3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid

3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid (PubChem CID 105354742) has the molecular formula C12H23NO5S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid
PubChem CID105354742
Molecular FormulaC12H23NO5S
Molecular Weight293.39 g/mol
Exact Mass293.13
IUPAC Name3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid
SMILESCCCC(C)NC(=O)CS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO5S/c1-5-6-9(4)13-10(14)7-19(17,18)11(8(2)3)12(15)16/h8-9,11H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyZQNXGKUNWVCXRW-UHFFFAOYSA-N
XLogP0.82
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid
CID 82182849
2-[2-(cyclopropylamino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
CID 105354775
N'-pentan-2-ylpropanediamide
CID 88934201
3-methyl-2-nonylsulfonylbutanoic acid
CID 82182851
2-bromo-N-pentan-2-ylacetamide
CID 54179178
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
CID 24708720
3-[(2-propylsulfonylacetyl)amino]butanoic acid
CID 115730963
2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
CID 105354739
2-(ethoxymethylsulfonyl)-3-methylbutanoic acid
CID 105354713
3-methyl-2-(4-methylpentylsulfonyl)butanoic acid
CID 105354640
2-(pentan-2-ylsulfamoyl)propanoic acid
CID 61454436
N-pentan-2-ylundecanamide
CID 173258559

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid?
The IUPAC name of 3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid (CID 105354742) is 3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid?
The canonical SMILES for 3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid is CCCC(C)NC(=O)CS(=O)(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid?
The InChIKey is ZQNXGKUNWVCXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-5-6-9(4)13-10(14)7-19(17,18)11(8(2)3)12(15)16/h8-9,11H,5-7H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid?
3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid has a molecular weight of 293.39 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid is sourced from PubChem (CID 105354742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).