2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride

C6H14ClNO6S2 — CID 87416417

IUPAC2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride
SMILESCCC(C(=O)O)N(S(C)(=O)=O)S(C)(=O)=O.Cl
InChIInChI=1S/C6H13NO6S2.ClH/c1-4-5(6(8)9)7(14(2,10)11)15(3,12)13;/h5H,4H2,1-3H3,(H,8,9);1H
InChIKeyQNMBAGSSISXNSI-UHFFFAOYSA-N
MW295.77 g/mol
LogP-0.51
Rot. Bonds5

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

2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride (PubChem CID 87416417) has the molecular formula C6H14ClNO6S2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride
PubChem CID87416417
Molecular FormulaC6H14ClNO6S2
Molecular Weight295.77 g/mol
Exact Mass295.00
IUPAC Name2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride
SMILESCCC(C(=O)O)N(S(C)(=O)=O)S(C)(=O)=O.Cl
InChIInChI=1S/C6H13NO6S2.ClH/c1-4-5(6(8)9)7(14(2,10)11)15(3,12)13;/h5H,4H2,1-3H3,(H,8,9);1H
InChIKeyQNMBAGSSISXNSI-UHFFFAOYSA-N
XLogP-0.51
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Methanesulfonamido)butanoic acid
CID 24262889
(2S)-2-(methanesulfonamido)butanoic acid
CID 42255236
1-Carboxypropyl(methylsulfonyl)azanide;tungsten(2+)
CID 57848728
4-[Bis(methylsulfonyl)amino]butanoic acid;hydrochloride
CID 87416420
2-[Bis(methylsulfonyl)amino]propanoic acid
CID 87416674
2-(Methanesulfonamido)propanoic acid;hydrochloride
CID 177913317
(2R)-2-(methanesulfonamido)butanoic acid
CID 42255232
2-[Methyl(methylsulfonyl)amino]butanoic acid
CID 61818866
(2R)-2-(methylsulfonylmethylsulfonylamino)butanoic acid
CID 82838847
(2S)-2-(methylsulfonylmethylsulfonylamino)butanoic acid
CID 82840030
2-(Methylsulfonylmethylsulfonylamino)butanoic acid
CID 82840487
2-[Bis(methylsulfonyl)amino]butanoic acid
CID 87416418

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride?
The IUPAC name of 2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride (CID 87416417) is 2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride.
What is the SMILES notation for 2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride?
The canonical SMILES for 2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride is CCC(C(=O)O)N(S(C)(=O)=O)S(C)(=O)=O.Cl.
What is the InChIKey of 2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride?
The InChIKey is QNMBAGSSISXNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO6S2.ClH/c1-4-5(6(8)9)7(14(2,10)11)15(3,12)13;/h5H,4H2,1-3H3,(H,8,9);1H.
What are the key properties of 2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride?
2-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride has a molecular weight of 295.77 g/mol, XLogP of -0.51, 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;hydrochloride is sourced from PubChem (CID 87416417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).