2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid

C12H21NO6S — CID 81164998

IUPAC2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid
SMILESCCOC(=O)CCS(=O)(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C12H21NO6S/c1-2-19-11(16)4-7-20(17,18)13-9-12(5-3-6-12)8-10(14)15/h13H,2-9H2,1H3,(H,14,15)
InChIKeySRIIPVMLJGAGOK-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.50
Rot. Bonds9

About 2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid

2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid (PubChem CID 81164998) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid
PubChem CID81164998
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid
SMILESCCOC(=O)CCS(=O)(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C12H21NO6S/c1-2-19-11(16)4-7-20(17,18)13-9-12(5-3-6-12)8-10(14)15/h13H,2-9H2,1H3,(H,14,15)
InChIKeySRIIPVMLJGAGOK-UHFFFAOYSA-N
XLogP0.50
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid (CID 81164998) is 2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid is CCOC(=O)CCS(=O)(=O)NCC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid?
The InChIKey is SRIIPVMLJGAGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-2-19-11(16)4-7-20(17,18)13-9-12(5-3-6-12)8-10(14)15/h13H,2-9H2,1H3,(H,14,15).
What are the key properties of 2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid?
2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid has a molecular weight of 307.37 g/mol, XLogP of 0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81164998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).