4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid

C10H19NO5S — CID 82182568

IUPAC4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid
SMILESCCC(C)NC(=O)CS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C10H19NO5S/c1-3-8(2)11-9(12)7-17(15,16)6-4-5-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyKFNMSDMQZWVBHX-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.18
Rot. Bonds8

About 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid

4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid (PubChem CID 82182568) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid
PubChem CID82182568
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid
SMILESCCC(C)NC(=O)CS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C10H19NO5S/c1-3-8(2)11-9(12)7-17(15,16)6-4-5-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyKFNMSDMQZWVBHX-UHFFFAOYSA-N
XLogP0.18
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-propylsulfonylacetyl)amino]butanoic acid
CID 115730963
4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfonyl-N-(2,4,6-trimethylphenyl)butanamide
CID 94088031
2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768155
(2R)-2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107774946
5-[(2-propylsulfonylacetyl)amino]pentanoic acid
CID 119234428
N-butan-2-yl-3-(2-ethylsulfonylethylamino)propanamide
CID 54901013
3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid
CID 82327333
4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 82182564
3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid
CID 65097829
3-(butan-2-ylsulfamoyl)propanoic acid
CID 43209514
3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid
CID 82327338
4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 54900854

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid?
The IUPAC name of 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid (CID 82182568) is 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid?
The canonical SMILES for 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid is CCC(C)NC(=O)CS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid?
The InChIKey is KFNMSDMQZWVBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-3-8(2)11-9(12)7-17(15,16)6-4-5-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid?
4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid is sourced from PubChem (CID 82182568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).