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

C11H23NO5S — CID 82326460

IUPAC3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCCCCS(=O)(=O)N(CCCO)CC(C)C(=O)O
InChIInChI=1S/C11H23NO5S/c1-3-4-8-18(16,17)12(6-5-7-13)9-10(2)11(14)15/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyRFCMISCBRVTDDK-UHFFFAOYSA-N
MW281.37 g/mol
LogP0.52
Rot. Bonds10

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

3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid (PubChem CID 82326460) has the molecular formula C11H23NO5S and a molecular weight of 281.37 g/mol. Its IUPAC name is 3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
PubChem CID82326460
Molecular FormulaC11H23NO5S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Name3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCCCCS(=O)(=O)N(CCCO)CC(C)C(=O)O
InChIInChI=1S/C11H23NO5S/c1-3-4-8-18(16,17)12(6-5-7-13)9-10(2)11(14)15/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyRFCMISCBRVTDDK-UHFFFAOYSA-N
XLogP0.52
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[butylsulfonyl(2-carboxyethyl)amino]-2-methylpropanoic acid
CID 82326473
3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid
CID 82326382
3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326496
3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide
CID 107871668
3-[3-hydroxypropyl(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82330162
3-[[butyl(methyl)sulfamoyl]-methylamino]-2-methylpropanoic acid
CID 55007438
2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid
CID 55028849
3-[butyl(propanoyl)amino]-2-methylpropanoic acid
CID 82323303
3-[3-hydroxypropyl(2-methylpropanoyl)amino]-2-methylpropanoic acid
CID 82323660
3-[2-hydroxypropyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82330163
4-[butylsulfonyl(2-carboxyethyl)amino]butanoic acid
CID 82326450
3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid
CID 55007333

Frequently Asked Questions

What is the IUPAC name of 3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid (CID 82326460) is 3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid is CCCCS(=O)(=O)N(CCCO)CC(C)C(=O)O.
What is the InChIKey of 3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is RFCMISCBRVTDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO5S/c1-3-4-8-18(16,17)12(6-5-7-13)9-10(2)11(14)15/h10,13H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid?
3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 281.37 g/mol, XLogP of 0.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82326460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).