2-(ethylamino)-3-oxopentane-1-sulfonic acid

C7H15NO4S — CID 167068949

IUPAC2-(ethylamino)-3-oxopentane-1-sulfonic acid
SMILESCCNC(CS(=O)(=O)O)C(=O)CC
InChIInChI=1S/C7H15NO4S/c1-3-7(9)6(8-4-2)5-13(10,11)12/h6,8H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyKEZVFMWYEJPTOO-UHFFFAOYSA-N
MW209.27 g/mol
LogP-0.17
Rot. Bonds6

About 2-(ethylamino)-3-oxopentane-1-sulfonic acid

2-(ethylamino)-3-oxopentane-1-sulfonic acid (PubChem CID 167068949) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-(ethylamino)-3-oxopentane-1-sulfonic acid.

Molecular Properties

Compound Name2-(ethylamino)-3-oxopentane-1-sulfonic acid
PubChem CID167068949
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name2-(ethylamino)-3-oxopentane-1-sulfonic acid
SMILESCCNC(CS(=O)(=O)O)C(=O)CC
InChIInChI=1S/C7H15NO4S/c1-3-7(9)6(8-4-2)5-13(10,11)12/h6,8H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyKEZVFMWYEJPTOO-UHFFFAOYSA-N
XLogP-0.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
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-(ethylamino)-3-oxopentane-1-sulfonic acid?
The IUPAC name of 2-(ethylamino)-3-oxopentane-1-sulfonic acid (CID 167068949) is 2-(ethylamino)-3-oxopentane-1-sulfonic acid.
What is the SMILES notation for 2-(ethylamino)-3-oxopentane-1-sulfonic acid?
The canonical SMILES for 2-(ethylamino)-3-oxopentane-1-sulfonic acid is CCNC(CS(=O)(=O)O)C(=O)CC.
What is the InChIKey of 2-(ethylamino)-3-oxopentane-1-sulfonic acid?
The InChIKey is KEZVFMWYEJPTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c1-3-7(9)6(8-4-2)5-13(10,11)12/h6,8H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 2-(ethylamino)-3-oxopentane-1-sulfonic acid?
2-(ethylamino)-3-oxopentane-1-sulfonic acid has a molecular weight of 209.27 g/mol, XLogP of -0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-oxopentane-1-sulfonic acid is sourced from PubChem (CID 167068949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).