2-(ethylsulfonylamino)-4-methylpentanoic acid

C8H17NO4S — CID 16777826

IUPAC2-(ethylsulfonylamino)-4-methylpentanoic acid
SMILESCCS(=O)(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C8H17NO4S/c1-4-14(12,13)9-7(8(10)11)5-6(2)3/h6-7,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyIHZSDQBAWINPAI-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.43
Rot. Bonds6

About 2-(ethylsulfonylamino)-4-methylpentanoic acid

2-(ethylsulfonylamino)-4-methylpentanoic acid (PubChem CID 16777826) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 2-(ethylsulfonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(ethylsulfonylamino)-4-methylpentanoic acid
PubChem CID16777826
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name2-(ethylsulfonylamino)-4-methylpentanoic acid
SMILESCCS(=O)(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C8H17NO4S/c1-4-14(12,13)9-7(8(10)11)5-6(2)3/h6-7,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyIHZSDQBAWINPAI-UHFFFAOYSA-N
XLogP0.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(ethylsulfonylamino)-4-methylpentanoic acid (CID 16777826) is 2-(ethylsulfonylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(ethylsulfonylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(ethylsulfonylamino)-4-methylpentanoic acid is CCS(=O)(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-(ethylsulfonylamino)-4-methylpentanoic acid?
The InChIKey is IHZSDQBAWINPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-4-14(12,13)9-7(8(10)11)5-6(2)3/h6-7,9H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 2-(ethylsulfonylamino)-4-methylpentanoic acid?
2-(ethylsulfonylamino)-4-methylpentanoic acid has a molecular weight of 223.29 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 16777826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).