methyl (2-methylbutanoylamino)methanesulfonate

C7H15NO4S — CID 20614104

IUPACmethyl (2-methylbutanoylamino)methanesulfonate
SMILESCCC(C)C(=O)NCS(=O)(=O)OC
InChIInChI=1S/C7H15NO4S/c1-4-6(2)7(9)8-5-13(10,11)12-3/h6H,4-5H2,1-3H3,(H,8,9)
InChIKeyRDBKANGUSKCMBP-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.08
Rot. Bonds5

About methyl (2-methylbutanoylamino)methanesulfonate

methyl (2-methylbutanoylamino)methanesulfonate (PubChem CID 20614104) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is methyl (2-methylbutanoylamino)methanesulfonate.

Molecular Properties

Compound Namemethyl (2-methylbutanoylamino)methanesulfonate
PubChem CID20614104
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Namemethyl (2-methylbutanoylamino)methanesulfonate
SMILESCCC(C)C(=O)NCS(=O)(=O)OC
InChIInChI=1S/C7H15NO4S/c1-4-6(2)7(9)8-5-13(10,11)12-3/h6H,4-5H2,1-3H3,(H,8,9)
InChIKeyRDBKANGUSKCMBP-UHFFFAOYSA-N
XLogP0.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2-methylbutanoylamino)methanesulfonate?
The IUPAC name of methyl (2-methylbutanoylamino)methanesulfonate (CID 20614104) is methyl (2-methylbutanoylamino)methanesulfonate.
What is the SMILES notation for methyl (2-methylbutanoylamino)methanesulfonate?
The canonical SMILES for methyl (2-methylbutanoylamino)methanesulfonate is CCC(C)C(=O)NCS(=O)(=O)OC.
What is the InChIKey of methyl (2-methylbutanoylamino)methanesulfonate?
The InChIKey is RDBKANGUSKCMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c1-4-6(2)7(9)8-5-13(10,11)12-3/h6H,4-5H2,1-3H3,(H,8,9).
What are the key properties of methyl (2-methylbutanoylamino)methanesulfonate?
methyl (2-methylbutanoylamino)methanesulfonate has a molecular weight of 209.27 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2-methylbutanoylamino)methanesulfonate is sourced from PubChem (CID 20614104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).