3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid

C9H17NO5S — CID 24697735

IUPAC3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid
SMILESCCN(CC)C(=O)CS(=O)(=O)CCC(=O)O
InChIInChI=1S/C9H17NO5S/c1-3-10(4-2)8(11)7-16(14,15)6-5-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyXCKOYXCSQSINFV-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.26
Rot. Bonds7

About 3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid

3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid (PubChem CID 24697735) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid
PubChem CID24697735
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid
SMILESCCN(CC)C(=O)CS(=O)(=O)CCC(=O)O
InChIInChI=1S/C9H17NO5S/c1-3-10(4-2)8(11)7-16(14,15)6-5-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyXCKOYXCSQSINFV-UHFFFAOYSA-N
XLogP-0.26
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid?
The IUPAC name of 3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid (CID 24697735) is 3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid?
The canonical SMILES for 3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid is CCN(CC)C(=O)CS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid?
The InChIKey is XCKOYXCSQSINFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-3-10(4-2)8(11)7-16(14,15)6-5-9(12)13/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid?
3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)-2-oxoethyl]sulfonylpropanoic acid is sourced from PubChem (CID 24697735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).