4-(2-methylbutanoylamino)butane-1-sulfonic acid

C9H19NO4S — CID 20764930

IUPAC4-(2-methylbutanoylamino)butane-1-sulfonic acid
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)
InChIKeyHJFQVJPAUBHBRV-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.82
Rot. Bonds7

About 4-(2-methylbutanoylamino)butane-1-sulfonic acid

4-(2-methylbutanoylamino)butane-1-sulfonic acid (PubChem CID 20764930) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-(2-methylbutanoylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-methylbutanoylamino)butane-1-sulfonic acid
PubChem CID20764930
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name4-(2-methylbutanoylamino)butane-1-sulfonic acid
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)
InChIKeyHJFQVJPAUBHBRV-UHFFFAOYSA-N
XLogP0.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Acamprosate
CID 71158
Alz-801
CID 25008296
Sodium 2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonate
CID 44370652
2-(4-Dimethylarsorylbutanoylamino)ethanesulfonic acid
CID 15667152
Pivaloyltaurine
CID 194447
2-(2-Propylpentanoylamino)ethanesulfonic acid
CID 10422280
Valyltaurine
CID 14332601
Propionyltaurine
CID 53723115
3-[Dimethyl-[3-(2-methylpropanoylamino)propyl]azaniumyl]propane-1-sulfonate
CID 57941901
Butanoyltaurine
CID 85956605
2-(Pentanoylamino)ethanesulfonic acid
CID 88941018
Isocaproyltaurine
CID 89595864

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutanoylamino)butane-1-sulfonic acid?
The IUPAC name of 4-(2-methylbutanoylamino)butane-1-sulfonic acid (CID 20764930) is 4-(2-methylbutanoylamino)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2-methylbutanoylamino)butane-1-sulfonic acid?
The canonical SMILES for 4-(2-methylbutanoylamino)butane-1-sulfonic acid is CCC(C)C(=O)NCCCCS(=O)(=O)O.
What is the InChIKey of 4-(2-methylbutanoylamino)butane-1-sulfonic acid?
The InChIKey is HJFQVJPAUBHBRV-UHFFFAOYSA-N. 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).
What are the key properties of 4-(2-methylbutanoylamino)butane-1-sulfonic acid?
4-(2-methylbutanoylamino)butane-1-sulfonic acid has a molecular weight of 237.32 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutanoylamino)butane-1-sulfonic acid is sourced from PubChem (CID 20764930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).