3-[(2-propylsulfonylacetyl)amino]butanoic acid

C9H17NO5S — CID 115730963

IUPAC3-[(2-propylsulfonylacetyl)amino]butanoic acid
SMILESCCCS(=O)(=O)CC(=O)NC(C)CC(=O)O
InChIInChI=1S/C9H17NO5S/c1-3-4-16(14,15)6-8(11)10-7(2)5-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyBIPKERWYAJMGQX-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.21
Rot. Bonds7

About 3-[(2-propylsulfonylacetyl)amino]butanoic acid

3-[(2-propylsulfonylacetyl)amino]butanoic acid (PubChem CID 115730963) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[(2-propylsulfonylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(2-propylsulfonylacetyl)amino]butanoic acid
PubChem CID115730963
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name3-[(2-propylsulfonylacetyl)amino]butanoic acid
SMILESCCCS(=O)(=O)CC(=O)NC(C)CC(=O)O
InChIInChI=1S/C9H17NO5S/c1-3-4-16(14,15)6-8(11)10-7(2)5-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyBIPKERWYAJMGQX-UHFFFAOYSA-N
XLogP-0.21
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 82182568
3-[(2-tert-butylsulfonylacetyl)amino]butanoic acid
CID 120522818
3-(heptanoylamino)butanoic acid
CID 43360958
3-(3-aminobutanoylamino)butanoic acid
CID 61160048
N-propyl-2-propylsulfonylacetamide
CID 86989509
3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 61160050
3-(3-propoxypropanoylamino)butanoic acid
CID 62686783
5-[(2-propylsulfonylacetyl)amino]pentanoic acid
CID 119234428
3-[[2-(cyclopropylamino)acetyl]amino]butanoic acid
CID 61160049
5-cyclohexyl-4-[(2-propylsulfonylacetyl)amino]pentanoic acid
CID 122056716
2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768155
(2R)-2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107774946

Frequently Asked Questions

What is the IUPAC name of 3-[(2-propylsulfonylacetyl)amino]butanoic acid?
The IUPAC name of 3-[(2-propylsulfonylacetyl)amino]butanoic acid (CID 115730963) is 3-[(2-propylsulfonylacetyl)amino]butanoic acid.
What is the SMILES notation for 3-[(2-propylsulfonylacetyl)amino]butanoic acid?
The canonical SMILES for 3-[(2-propylsulfonylacetyl)amino]butanoic acid is CCCS(=O)(=O)CC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[(2-propylsulfonylacetyl)amino]butanoic acid?
The InChIKey is BIPKERWYAJMGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-3-4-16(14,15)6-8(11)10-7(2)5-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-[(2-propylsulfonylacetyl)amino]butanoic acid?
3-[(2-propylsulfonylacetyl)amino]butanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propylsulfonylacetyl)amino]butanoic acid is sourced from PubChem (CID 115730963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).