4-(2-methylbutanoylamino)butane-1-sulfonate

C9H18NO4S- — CID 20764929

IUPAC4-(2-methylbutanoylamino)butane-1-sulfonate
SMILESCCC(C)C(=O)NCCCCS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO4S/c1-3-8(2)9(11)10-6-4-5-7-15(12,13)14/h8H,3-7H2,1-2H3,(H,10,11)(H,12,13,14)/p-1
InChIKeyHJFQVJPAUBHBRV-UHFFFAOYSA-M
MW236.31 g/mol
LogP0.47
Rot. Bonds7

About 4-(2-methylbutanoylamino)butane-1-sulfonate

4-(2-methylbutanoylamino)butane-1-sulfonate (PubChem CID 20764929) has the molecular formula C9H18NO4S- and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(2-methylbutanoylamino)butane-1-sulfonate.

Molecular Properties

Compound Name4-(2-methylbutanoylamino)butane-1-sulfonate
PubChem CID20764929
Molecular FormulaC9H18NO4S-
Molecular Weight236.31 g/mol
Exact Mass236.10
IUPAC Name4-(2-methylbutanoylamino)butane-1-sulfonate
SMILESCCC(C)C(=O)NCCCCS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO4S/c1-3-8(2)9(11)10-6-4-5-7-15(12,13)14/h8H,3-7H2,1-2H3,(H,10,11)(H,12,13,14)/p-1
InChIKeyHJFQVJPAUBHBRV-UHFFFAOYSA-M
XLogP0.47
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
N-propanoyltaurine
CID 172407762
2-(4-Dimethylarsorylbutanoylamino)ethanesulfonic acid
CID 15667152
2-(2-Propylpentanoylamino)ethanesulfonic acid
CID 10422280
Valyltaurine
CID 14332601
N-ethyl-4-sulfamoylbutanamide
CID 23588047
3-[Dimethyl-[3-(2-methylpropanoylamino)propyl]azaniumyl]propane-1-sulfonate
CID 57941901
Butanoyltaurine
CID 85956605
Isocaproyltaurine
CID 89595864
4-(acetylsulfamoyl)-N-ethylbutanamide
CID 138964116
4-[acetyl(cyanomethyl)sulfamoyl]-N-ethylbutanamide
CID 138964149

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutanoylamino)butane-1-sulfonate?
The IUPAC name of 4-(2-methylbutanoylamino)butane-1-sulfonate (CID 20764929) is 4-(2-methylbutanoylamino)butane-1-sulfonate.
What is the SMILES notation for 4-(2-methylbutanoylamino)butane-1-sulfonate?
The canonical SMILES for 4-(2-methylbutanoylamino)butane-1-sulfonate is CCC(C)C(=O)NCCCCS(=O)(=O)[O-].
What is the InChIKey of 4-(2-methylbutanoylamino)butane-1-sulfonate?
The InChIKey is HJFQVJPAUBHBRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO4S/c1-3-8(2)9(11)10-6-4-5-7-15(12,13)14/h8H,3-7H2,1-2H3,(H,10,11)(H,12,13,14)/p-1.
What are the key properties of 4-(2-methylbutanoylamino)butane-1-sulfonate?
4-(2-methylbutanoylamino)butane-1-sulfonate has a molecular weight of 236.31 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutanoylamino)butane-1-sulfonate is sourced from PubChem (CID 20764929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).