4-[bis(methylsulfonyl)amino]butanoic acid

C6H13NO6S2 — CID 87416421

IUPAC4-[bis(methylsulfonyl)amino]butanoic acid
SMILESCS(=O)(=O)N(CCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C6H13NO6S2/c1-14(10,11)7(15(2,12)13)5-3-4-6(8)9/h3-5H2,1-2H3,(H,8,9)
InChIKeyMRTKSGPIZYEBJL-UHFFFAOYSA-N
MW259.30 g/mol
LogP-0.93
Rot. Bonds6

About 4-[bis(methylsulfonyl)amino]butanoic acid

4-[bis(methylsulfonyl)amino]butanoic acid (PubChem CID 87416421) has the molecular formula C6H13NO6S2 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-[bis(methylsulfonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[bis(methylsulfonyl)amino]butanoic acid
PubChem CID87416421
Molecular FormulaC6H13NO6S2
Molecular Weight259.30 g/mol
Exact Mass259.02
IUPAC Name4-[bis(methylsulfonyl)amino]butanoic acid
SMILESCS(=O)(=O)N(CCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C6H13NO6S2/c1-14(10,11)7(15(2,12)13)5-3-4-6(8)9/h3-5H2,1-2H3,(H,8,9)
InChIKeyMRTKSGPIZYEBJL-UHFFFAOYSA-N
XLogP-0.93
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(Methylsulfonyl)amino]butanoic acid
CID 7446982
4-[Methyl(methylsulfonyl)amino]butanoic acid
CID 39239437
4-[Ethylsulfonyl(methyl)amino]butanoic acid
CID 39242294
4-[Bis(methylsulfonyl)amino]butanoic acid;hydrochloride
CID 87416420
4-[Bis(methylsulfonyl)amino]pentanoic acid
CID 87416696
2-Methyl-4-[methyl(methylsulfonyl)amino]butanoic acid
CID 145290806
4-[Ethyl(methylsulfonyl)amino]butanoic acid
CID 39242296
4-(Methylsulfonylmethylsulfonylamino)butanoic acid
CID 82839583
4-[Methyl(methylsulfonylmethylsulfonyl)amino]butanoic acid
CID 82839702
4-[[Dimethyl(oxo)-lambda6-sulfanylidene]amino]butanoic acid
CID 131211785

Frequently Asked Questions

What is the IUPAC name of 4-[bis(methylsulfonyl)amino]butanoic acid?
The IUPAC name of 4-[bis(methylsulfonyl)amino]butanoic acid (CID 87416421) is 4-[bis(methylsulfonyl)amino]butanoic acid.
What is the SMILES notation for 4-[bis(methylsulfonyl)amino]butanoic acid?
The canonical SMILES for 4-[bis(methylsulfonyl)amino]butanoic acid is CS(=O)(=O)N(CCCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[bis(methylsulfonyl)amino]butanoic acid?
The InChIKey is MRTKSGPIZYEBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO6S2/c1-14(10,11)7(15(2,12)13)5-3-4-6(8)9/h3-5H2,1-2H3,(H,8,9).
What are the key properties of 4-[bis(methylsulfonyl)amino]butanoic acid?
4-[bis(methylsulfonyl)amino]butanoic acid has a molecular weight of 259.30 g/mol, XLogP of -0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(methylsulfonyl)amino]butanoic acid is sourced from PubChem (CID 87416421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).