2-[bis(methylsulfonyl)amino]butanoic acid

C6H13NO6S2 — CID 87416418

IUPAC2-[bis(methylsulfonyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C6H13NO6S2/c1-4-5(6(8)9)7(14(2,10)11)15(3,12)13/h5H,4H2,1-3H3,(H,8,9)
InChIKeyKVVQXIVQFGRFGE-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.93
Rot. Bonds5

About 2-[bis(methylsulfonyl)amino]butanoic acid

2-[bis(methylsulfonyl)amino]butanoic acid (PubChem CID 87416418) has the molecular formula C6H13NO6S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[bis(methylsulfonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[bis(methylsulfonyl)amino]butanoic acid
PubChem CID87416418
Molecular FormulaC6H13NO6S2
Molecular Weight259.31 g/mol
Exact Mass259.02
IUPAC Name2-[bis(methylsulfonyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C6H13NO6S2/c1-4-5(6(8)9)7(14(2,10)11)15(3,12)13/h5H,4H2,1-3H3,(H,8,9)
InChIKeyKVVQXIVQFGRFGE-UHFFFAOYSA-N
XLogP-0.93
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methanesulfonamidopropanoic acid
CID 13443844
N-(Methylsulfonyl)-L-alanine
CID 7446978
(2R)-2-[(Methylsulfonyl)amino]propanoic acid
CID 7446980
2-(Methanesulfonamido)butanoic acid
CID 24262889
(2S)-2-(methanesulfonamido)butanoic acid
CID 42255236
1-Carboxypropyl(methylsulfonyl)azanide;tungsten(2+)
CID 57848728
2-[Bis(methylsulfonyl)amino]butanoic acid;hydrochloride
CID 87416417
2-[Bis(methylsulfonyl)amino]propanoic acid
CID 87416674
(2S)-4-methylsulfanyl-2-(sulfonylamino)butanoic acid
CID 88250695
4-Methylsulfanyl-2-(sulfonylamino)butanoic acid
CID 88250696
2-(Sulfonylamino)butanoic acid
CID 140996204
(2R)-4-methylsulfanyl-2-(sulfonylamino)butanoic acid
CID 141001470

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfonyl)amino]butanoic acid?
The IUPAC name of 2-[bis(methylsulfonyl)amino]butanoic acid (CID 87416418) is 2-[bis(methylsulfonyl)amino]butanoic acid.
What is the SMILES notation for 2-[bis(methylsulfonyl)amino]butanoic acid?
The canonical SMILES for 2-[bis(methylsulfonyl)amino]butanoic acid is CCC(C(=O)O)N(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of 2-[bis(methylsulfonyl)amino]butanoic acid?
The InChIKey is KVVQXIVQFGRFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO6S2/c1-4-5(6(8)9)7(14(2,10)11)15(3,12)13/h5H,4H2,1-3H3,(H,8,9).
What are the key properties of 2-[bis(methylsulfonyl)amino]butanoic acid?
2-[bis(methylsulfonyl)amino]butanoic acid has a molecular weight of 259.31 g/mol, XLogP of -0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfonyl)amino]butanoic acid is sourced from PubChem (CID 87416418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).