2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid

C8H15NO5S — CID 24708720

IUPAC2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
SMILESCC(C)NC(=O)CS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C8H15NO5S/c1-5(2)9-7(10)4-15(13,14)6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyMYSNRUXRRCOMFQ-UHFFFAOYSA-N
MW237.28 g/mol
LogP-0.60
Rot. Bonds5

About 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid

2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid (PubChem CID 24708720) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
PubChem CID24708720
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
SMILESCC(C)NC(=O)CS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C8H15NO5S/c1-5(2)9-7(10)4-15(13,14)6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyMYSNRUXRRCOMFQ-UHFFFAOYSA-N
XLogP-0.60
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid?
The IUPAC name of 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid (CID 24708720) is 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid?
The canonical SMILES for 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid is CC(C)NC(=O)CS(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid?
The InChIKey is MYSNRUXRRCOMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-5(2)9-7(10)4-15(13,14)6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid?
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid has a molecular weight of 237.28 g/mol, XLogP of -0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid is sourced from PubChem (CID 24708720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).