sodium (2-methylbutanoylamino)methanesulfonate

C6H12NNaO4S — CID 20632604

IUPACsodium (2-methylbutanoylamino)methanesulfonate
SMILESCCC(C)C(=O)NCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO4S.Na/c1-3-5(2)6(8)7-4-12(9,10)11;/h5H,3-4H2,1-2H3,(H,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyKJVSTMKWFDTSRY-UHFFFAOYSA-M
MW217.22 g/mol
LogP-3.34
Rot. Bonds4

About sodium (2-methylbutanoylamino)methanesulfonate

sodium (2-methylbutanoylamino)methanesulfonate (PubChem CID 20632604) has the molecular formula C6H12NNaO4S and a molecular weight of 217.22 g/mol. Its IUPAC name is sodium (2-methylbutanoylamino)methanesulfonate.

Molecular Properties

Compound Namesodium (2-methylbutanoylamino)methanesulfonate
PubChem CID20632604
Molecular FormulaC6H12NNaO4S
Molecular Weight217.22 g/mol
Exact Mass217.04
IUPAC Namesodium (2-methylbutanoylamino)methanesulfonate
SMILESCCC(C)C(=O)NCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO4S.Na/c1-3-5(2)6(8)7-4-12(9,10)11;/h5H,3-4H2,1-2H3,(H,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyKJVSTMKWFDTSRY-UHFFFAOYSA-M
XLogP-3.34
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-3.34
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 sodium (2-methylbutanoylamino)methanesulfonate?
The IUPAC name of sodium (2-methylbutanoylamino)methanesulfonate (CID 20632604) is sodium (2-methylbutanoylamino)methanesulfonate.
What is the SMILES notation for sodium (2-methylbutanoylamino)methanesulfonate?
The canonical SMILES for sodium (2-methylbutanoylamino)methanesulfonate is CCC(C)C(=O)NCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2-methylbutanoylamino)methanesulfonate?
The InChIKey is KJVSTMKWFDTSRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO4S.Na/c1-3-5(2)6(8)7-4-12(9,10)11;/h5H,3-4H2,1-2H3,(H,7,8)(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium (2-methylbutanoylamino)methanesulfonate?
sodium (2-methylbutanoylamino)methanesulfonate has a molecular weight of 217.22 g/mol, XLogP of -3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-methylbutanoylamino)methanesulfonate is sourced from PubChem (CID 20632604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).