3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid

C9H19NO4S — CID 59582722

IUPAC3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid
SMILESCCC(C)NC(=O)C(C)(C)CS(=O)(=O)O
InChIInChI=1S/C9H19NO4S/c1-5-7(2)10-8(11)9(3,4)6-15(12,13)14/h7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14)
InChIKeyHRFISCLYQKWPME-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.82
Rot. Bonds5

About 3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid

3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid (PubChem CID 59582722) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid
PubChem CID59582722
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid
SMILESCCC(C)NC(=O)C(C)(C)CS(=O)(=O)O
InChIInChI=1S/C9H19NO4S/c1-5-7(2)10-8(11)9(3,4)6-15(12,13)14/h7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14)
InChIKeyHRFISCLYQKWPME-UHFFFAOYSA-N
XLogP0.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid (CID 59582722) is 3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid is CCC(C)NC(=O)C(C)(C)CS(=O)(=O)O.
What is the InChIKey of 3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid?
The InChIKey is HRFISCLYQKWPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-5-7(2)10-8(11)9(3,4)6-15(12,13)14/h7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14).
What are the key properties of 3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid?
3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid has a molecular weight of 237.32 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 59582722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).