3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid

C10H19NO5S — CID 82180523

IUPAC3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid
SMILESCCCCN(C)C(=O)CS(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H19NO5S/c1-3-4-6-11(2)9(12)8-17(15,16)7-5-10(13)14/h3-8H2,1-2H3,(H,13,14)
InChIKeyOOSRLQRQESCSKM-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.13
Rot. Bonds8

About 3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid

3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid (PubChem CID 82180523) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid
PubChem CID82180523
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid
SMILESCCCCN(C)C(=O)CS(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H19NO5S/c1-3-4-6-11(2)9(12)8-17(15,16)7-5-10(13)14/h3-8H2,1-2H3,(H,13,14)
InChIKeyOOSRLQRQESCSKM-UHFFFAOYSA-N
XLogP0.13
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[Carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid
CID 20769676
3-Diethylcarbamoylmethylsulfanyl-propionic acid
CID 24693400
3-[Carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid
CID 58616085
2-[2-(Dimethylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 24691088
3-[2-(Dimethylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 24691599
2-[2-(Diethylamino)-2-oxoethyl]sulfonylacetic acid
CID 24692115
2-(2-Oxo-2-pyrrolidin-1-ylethyl)sulfonylacetic acid
CID 24692335
2-[2-(Diethylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 24693883
3-[2-(Diethylamino)ethylsulfonyl]propanoic acid
CID 24695864
3-[2-(Diethylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 24697735
2-(2-Oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoic acid
CID 24697941
2-[2-(Diethylamino)ethylsulfonyl]propanoic acid
CID 24698161

Frequently Asked Questions

What is the IUPAC name of 3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid?
The IUPAC name of 3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid (CID 82180523) is 3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid?
The canonical SMILES for 3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid is CCCCN(C)C(=O)CS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid?
The InChIKey is OOSRLQRQESCSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-3-4-6-11(2)9(12)8-17(15,16)7-5-10(13)14/h3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid?
3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid is sourced from PubChem (CID 82180523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).