2-(propanoylamino)ethyl methanesulfonate

C6H13NO4S — CID 23458289

IUPAC2-(propanoylamino)ethyl methanesulfonate
SMILESCCC(=O)NCCOS(C)(=O)=O
InChIInChI=1S/C6H13NO4S/c1-3-6(8)7-4-5-11-12(2,9)10/h3-5H2,1-2H3,(H,7,8)
InChIKeyWLHZEXLUKBHGLC-UHFFFAOYSA-N
MW195.24 g/mol
LogP-0.51
Rot. Bonds5

About 2-(propanoylamino)ethyl methanesulfonate

2-(propanoylamino)ethyl methanesulfonate (PubChem CID 23458289) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-(propanoylamino)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(propanoylamino)ethyl methanesulfonate
PubChem CID23458289
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name2-(propanoylamino)ethyl methanesulfonate
SMILESCCC(=O)NCCOS(C)(=O)=O
InChIInChI=1S/C6H13NO4S/c1-3-6(8)7-4-5-11-12(2,9)10/h3-5H2,1-2H3,(H,7,8)
InChIKeyWLHZEXLUKBHGLC-UHFFFAOYSA-N
XLogP-0.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(propanoylamino)ethyl methanesulfonate?
The IUPAC name of 2-(propanoylamino)ethyl methanesulfonate (CID 23458289) is 2-(propanoylamino)ethyl methanesulfonate.
What is the SMILES notation for 2-(propanoylamino)ethyl methanesulfonate?
The canonical SMILES for 2-(propanoylamino)ethyl methanesulfonate is CCC(=O)NCCOS(C)(=O)=O.
What is the InChIKey of 2-(propanoylamino)ethyl methanesulfonate?
The InChIKey is WLHZEXLUKBHGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-3-6(8)7-4-5-11-12(2,9)10/h3-5H2,1-2H3,(H,7,8).
What are the key properties of 2-(propanoylamino)ethyl methanesulfonate?
2-(propanoylamino)ethyl methanesulfonate has a molecular weight of 195.24 g/mol, XLogP of -0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propanoylamino)ethyl methanesulfonate is sourced from PubChem (CID 23458289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).