2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate

C10H20NO4S- — CID 20759267

IUPAC2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate
SMILESCC(C)(C)C(C)(C)C(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO4S/c1-9(2,3)10(4,5)8(12)11-6-7-16(13,14)15/h6-7H2,1-5H3,(H,11,12)(H,13,14,15)/p-1
InChIKeyJPEQEVWLENDRBJ-UHFFFAOYSA-M
MW250.34 g/mol
LogP0.72
Rot. Bonds4

About 2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate

2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate (PubChem CID 20759267) has the molecular formula C10H20NO4S- and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate
PubChem CID20759267
Molecular FormulaC10H20NO4S-
Molecular Weight250.34 g/mol
Exact Mass250.11
IUPAC Name2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate
SMILESCC(C)(C)C(C)(C)C(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO4S/c1-9(2,3)10(4,5)8(12)11-6-7-16(13,14)15/h6-7H2,1-5H3,(H,11,12)(H,13,14,15)/p-1
InChIKeyJPEQEVWLENDRBJ-UHFFFAOYSA-M
XLogP0.72
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.72
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate?
The IUPAC name of 2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate (CID 20759267) is 2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate.
What is the SMILES notation for 2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate?
The canonical SMILES for 2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate is CC(C)(C)C(C)(C)C(=O)NCCS(=O)(=O)[O-].
What is the InChIKey of 2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate?
The InChIKey is JPEQEVWLENDRBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21NO4S/c1-9(2,3)10(4,5)8(12)11-6-7-16(13,14)15/h6-7H2,1-5H3,(H,11,12)(H,13,14,15)/p-1.
What are the key properties of 2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate?
2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate has a molecular weight of 250.34 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetramethylbutanoylamino)ethanesulfonate is sourced from PubChem (CID 20759267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).