2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid

C13H23NO6S — CID 122070059

IUPAC2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)C1(CC(=O)OCC)CC1)C(=O)O
InChIInChI=1S/C13H23NO6S/c1-3-5-6-10(12(16)17)14-21(18,19)13(7-8-13)9-11(15)20-4-2/h10,14H,3-9H2,1-2H3,(H,16,17)
InChIKeyAOTDXVJRVNKFFL-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.03
Rot. Bonds10

About 2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid

2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid (PubChem CID 122070059) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid
PubChem CID122070059
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Name2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)C1(CC(=O)OCC)CC1)C(=O)O
InChIInChI=1S/C13H23NO6S/c1-3-5-6-10(12(16)17)14-21(18,19)13(7-8-13)9-11(15)20-4-2/h10,14H,3-9H2,1-2H3,(H,16,17)
InChIKeyAOTDXVJRVNKFFL-UHFFFAOYSA-N
XLogP1.03
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid?
The IUPAC name of 2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid (CID 122070059) is 2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid.
What is the SMILES notation for 2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid?
The canonical SMILES for 2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid is CCCCC(NS(=O)(=O)C1(CC(=O)OCC)CC1)C(=O)O.
What is the InChIKey of 2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid?
The InChIKey is AOTDXVJRVNKFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-3-5-6-10(12(16)17)14-21(18,19)13(7-8-13)9-11(15)20-4-2/h10,14H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid?
2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid has a molecular weight of 321.40 g/mol, XLogP of 1.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]sulfonylamino]hexanoic acid is sourced from PubChem (CID 122070059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).