3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid

C11H21NO6S — CID 82326473

IUPAC3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid
SMILESCCCCS(=O)(=O)N(CCC(=O)O)CC(C)C(=O)O
InChIInChI=1S/C11H21NO6S/c1-3-4-7-19(17,18)12(6-5-10(13)14)8-9(2)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUEBGYYMUYGRUNF-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.61
Rot. Bonds10

About 3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid

3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid (PubChem CID 82326473) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid
PubChem CID82326473
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid
SMILESCCCCS(=O)(=O)N(CCC(=O)O)CC(C)C(=O)O
InChIInChI=1S/C11H21NO6S/c1-3-4-7-19(17,18)12(6-5-10(13)14)8-9(2)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUEBGYYMUYGRUNF-UHFFFAOYSA-N
XLogP0.61
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326460
4-[butylsulfonyl(2-carboxyethyl)amino]butanoic acid
CID 82326450
3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid
CID 82326382
3-[butyl(ethyl)sulfamoyl]propanoic acid
CID 28773925
3-[2-carboxyethyl(propanoyl)amino]-2-methylpropanoic acid
CID 82323339
3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
CID 82326435
3-[2-(diethylamino)ethyl-(2-methylpropyl)sulfamoyl]propanoic acid
CID 60950529
3-[2-carboxyethyl(3-carboxypropyl)amino]-2-methylpropanoic acid
CID 82330638
3-[[butyl(methyl)sulfamoyl]-methylamino]-2-methylpropanoic acid
CID 55007438
3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82329266
3-[butyl(propanoyl)amino]-2-methylpropanoic acid
CID 82323303
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811

Frequently Asked Questions

What is the IUPAC name of 3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid (CID 82326473) is 3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid is CCCCS(=O)(=O)N(CCC(=O)O)CC(C)C(=O)O.
What is the InChIKey of 3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid?
The InChIKey is UEBGYYMUYGRUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-3-4-7-19(17,18)12(6-5-10(13)14)8-9(2)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid?
3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid has a molecular weight of 295.36 g/mol, XLogP of 0.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82326473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).