2-(2-propylpentanoylamino)ethanesulfonic acid

C10H21NO4S — CID 10422280

IUPAC2-(2-propylpentanoylamino)ethanesulfonic acid
SMILESCCCC(CCC)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C10H21NO4S/c1-3-5-9(6-4-2)10(12)11-7-8-16(13,14)15/h9H,3-8H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyVZHUGGFKJXQRAK-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.21
Rot. Bonds8

About 2-(2-propylpentanoylamino)ethanesulfonic acid

2-(2-propylpentanoylamino)ethanesulfonic acid (PubChem CID 10422280) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(2-propylpentanoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-propylpentanoylamino)ethanesulfonic acid
PubChem CID10422280
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name2-(2-propylpentanoylamino)ethanesulfonic acid
SMILESCCCC(CCC)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C10H21NO4S/c1-3-5-9(6-4-2)10(12)11-7-8-16(13,14)15/h9H,3-8H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyVZHUGGFKJXQRAK-UHFFFAOYSA-N
XLogP1.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.21
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 2-(2-propylpentanoylamino)ethanesulfonic acid?
The IUPAC name of 2-(2-propylpentanoylamino)ethanesulfonic acid (CID 10422280) is 2-(2-propylpentanoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2-propylpentanoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2-propylpentanoylamino)ethanesulfonic acid is CCCC(CCC)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(2-propylpentanoylamino)ethanesulfonic acid?
The InChIKey is VZHUGGFKJXQRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-3-5-9(6-4-2)10(12)11-7-8-16(13,14)15/h9H,3-8H2,1-2H3,(H,11,12)(H,13,14,15).
What are the key properties of 2-(2-propylpentanoylamino)ethanesulfonic acid?
2-(2-propylpentanoylamino)ethanesulfonic acid has a molecular weight of 251.35 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylpentanoylamino)ethanesulfonic acid is sourced from PubChem (CID 10422280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).