2-(2-methylbutanoylamino)butane-1-sulfonate

C9H18NO4S- — CID 59180635

IUPAC2-(2-methylbutanoylamino)butane-1-sulfonate
SMILESCCC(CS(=O)(=O)[O-])NC(=O)C(C)CC
InChIInChI=1S/C9H19NO4S/c1-4-7(3)9(11)10-8(5-2)6-15(12,13)14/h7-8H,4-6H2,1-3H3,(H,10,11)(H,12,13,14)/p-1
InChIKeyPYRBZQARGQXSLQ-UHFFFAOYSA-M
MW236.31 g/mol
LogP0.47
Rot. Bonds6

About 2-(2-methylbutanoylamino)butane-1-sulfonate

2-(2-methylbutanoylamino)butane-1-sulfonate (PubChem CID 59180635) has the molecular formula C9H18NO4S- and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(2-methylbutanoylamino)butane-1-sulfonate.

Molecular Properties

Compound Name2-(2-methylbutanoylamino)butane-1-sulfonate
PubChem CID59180635
Molecular FormulaC9H18NO4S-
Molecular Weight236.31 g/mol
Exact Mass236.10
IUPAC Name2-(2-methylbutanoylamino)butane-1-sulfonate
SMILESCCC(CS(=O)(=O)[O-])NC(=O)C(C)CC
InChIInChI=1S/C9H19NO4S/c1-4-7(3)9(11)10-8(5-2)6-15(12,13)14/h7-8H,4-6H2,1-3H3,(H,10,11)(H,12,13,14)/p-1
InChIKeyPYRBZQARGQXSLQ-UHFFFAOYSA-M
XLogP0.47
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Alz-801
CID 25008296
Sodium 2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonate
CID 44370652
Valyltaurine
CID 14332601
3-[Dimethyl-[3-(2-methylpropanoylamino)propyl]azaniumyl]propane-1-sulfonate
CID 57941901
Isocaproyltaurine
CID 89595864
2-ethylsulfonyl-N-(3-methylbutan-2-yl)acetamide
CID 75414899
N-[(2R)-1-ethylsulfonylpropan-2-yl]cyclopropanecarboxamide
CID 166638056
4-(acetylsulfamoyl)-N-ethylbutanamide
CID 138964116
(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid
CID 10562712
2-(2,2-Dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid
CID 21607179
3-(3-Methylbutanoylamino)propane-1-sulfonic acid
CID 12083209
3-[(1S)-1-carbamoyl-2-methylpropyl]amino-1-propanesulfonic acid
CID 16035842

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoylamino)butane-1-sulfonate?
The IUPAC name of 2-(2-methylbutanoylamino)butane-1-sulfonate (CID 59180635) is 2-(2-methylbutanoylamino)butane-1-sulfonate.
What is the SMILES notation for 2-(2-methylbutanoylamino)butane-1-sulfonate?
The canonical SMILES for 2-(2-methylbutanoylamino)butane-1-sulfonate is CCC(CS(=O)(=O)[O-])NC(=O)C(C)CC.
What is the InChIKey of 2-(2-methylbutanoylamino)butane-1-sulfonate?
The InChIKey is PYRBZQARGQXSLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO4S/c1-4-7(3)9(11)10-8(5-2)6-15(12,13)14/h7-8H,4-6H2,1-3H3,(H,10,11)(H,12,13,14)/p-1.
What are the key properties of 2-(2-methylbutanoylamino)butane-1-sulfonate?
2-(2-methylbutanoylamino)butane-1-sulfonate has a molecular weight of 236.31 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoylamino)butane-1-sulfonate is sourced from PubChem (CID 59180635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).