3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid

C10H19NO5S — CID 43117082

IUPAC3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCCN(CC)C(=O)C(C)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H19NO5S/c1-4-11(5-2)10(14)8(3)17(15,16)7-6-9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyZBQJTOINWVXGEH-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.13
Rot. Bonds7

About 3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid

3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid (PubChem CID 43117082) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
PubChem CID43117082
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCCN(CC)C(=O)C(C)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H19NO5S/c1-4-11(5-2)10(14)8(3)17(15,16)7-6-9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyZBQJTOINWVXGEH-UHFFFAOYSA-N
XLogP0.13
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid (CID 43117082) is 3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid is CCN(CC)C(=O)C(C)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The InChIKey is ZBQJTOINWVXGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-4-11(5-2)10(14)8(3)17(15,16)7-6-9(12)13/h8H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 43117082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).