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

C10H19NO5S — CID 82182849

IUPAC3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid
SMILESCCCNC(=O)CS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C10H19NO5S/c1-4-5-11-8(12)6-17(15,16)9(7(2)3)10(13)14/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyJWKNXBKYVQKBFL-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.04
Rot. Bonds7

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

3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid (PubChem CID 82182849) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid
PubChem CID82182849
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid
SMILESCCCNC(=O)CS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C10H19NO5S/c1-4-5-11-8(12)6-17(15,16)9(7(2)3)10(13)14/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyJWKNXBKYVQKBFL-UHFFFAOYSA-N
XLogP0.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid?
The IUPAC name of 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid (CID 82182849) is 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid?
The canonical SMILES for 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid is CCCNC(=O)CS(=O)(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid?
The InChIKey is JWKNXBKYVQKBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-4-5-11-8(12)6-17(15,16)9(7(2)3)10(13)14/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid?
3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.04, 7 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-(propylamino)ethyl]sulfonylbutanoic acid is sourced from PubChem (CID 82182849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).