3-[ethyl(propylsulfonyl)amino]propanoic acid

C8H17NO4S — CID 39245744

IUPAC3-[ethyl(propylsulfonyl)amino]propanoic acid
SMILESCCCS(=O)(=O)N(CC)CCC(=O)O
InChIInChI=1S/C8H17NO4S/c1-3-7-14(12,13)9(4-2)6-5-8(10)11/h3-7H2,1-2H3,(H,10,11)
InChIKeyKUXCYINPIJIIMB-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.52
Rot. Bonds7

About 3-[ethyl(propylsulfonyl)amino]propanoic acid

3-[ethyl(propylsulfonyl)amino]propanoic acid (PubChem CID 39245744) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-[ethyl(propylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl(propylsulfonyl)amino]propanoic acid
PubChem CID39245744
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name3-[ethyl(propylsulfonyl)amino]propanoic acid
SMILESCCCS(=O)(=O)N(CC)CCC(=O)O
InChIInChI=1S/C8H17NO4S/c1-3-7-14(12,13)9(4-2)6-5-8(10)11/h3-7H2,1-2H3,(H,10,11)
InChIKeyKUXCYINPIJIIMB-UHFFFAOYSA-N
XLogP0.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(propylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl(propylsulfonyl)amino]propanoic acid (CID 39245744) is 3-[ethyl(propylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl(propylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl(propylsulfonyl)amino]propanoic acid is CCCS(=O)(=O)N(CC)CCC(=O)O.
What is the InChIKey of 3-[ethyl(propylsulfonyl)amino]propanoic acid?
The InChIKey is KUXCYINPIJIIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-3-7-14(12,13)9(4-2)6-5-8(10)11/h3-7H2,1-2H3,(H,10,11).
What are the key properties of 3-[ethyl(propylsulfonyl)amino]propanoic acid?
3-[ethyl(propylsulfonyl)amino]propanoic acid has a molecular weight of 223.29 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(propylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 39245744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).