3-methyl-2-(propylsulfonylamino)butanoic acid

C8H17NO4S — CID 16769611

IUPAC3-methyl-2-(propylsulfonylamino)butanoic acid
SMILESCCCS(=O)(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C8H17NO4S/c1-4-5-14(12,13)9-7(6(2)3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyXMKUYVPMMCHTDB-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.43
Rot. Bonds6

About 3-methyl-2-(propylsulfonylamino)butanoic acid

3-methyl-2-(propylsulfonylamino)butanoic acid (PubChem CID 16769611) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-methyl-2-(propylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(propylsulfonylamino)butanoic acid
PubChem CID16769611
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name3-methyl-2-(propylsulfonylamino)butanoic acid
SMILESCCCS(=O)(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C8H17NO4S/c1-4-5-14(12,13)9-7(6(2)3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyXMKUYVPMMCHTDB-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 3-methyl-2-(propylsulfonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(propylsulfonylamino)butanoic acid (CID 16769611) is 3-methyl-2-(propylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(propylsulfonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(propylsulfonylamino)butanoic acid is CCCS(=O)(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(propylsulfonylamino)butanoic acid?
The InChIKey is XMKUYVPMMCHTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-4-5-14(12,13)9-7(6(2)3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 3-methyl-2-(propylsulfonylamino)butanoic acid?
3-methyl-2-(propylsulfonylamino)butanoic 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 3-methyl-2-(propylsulfonylamino)butanoic acid is sourced from PubChem (CID 16769611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).