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

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Related Compounds

2-[1-[[(2-ethoxy-2-oxoethyl)sulfonylamino]methyl]cyclobutyl]acetic acid
CID 81164883
2-[1-[(butylsulfonylamino)methyl]cyclobutyl]acetic acid
CID 81164526
2-[2-[(3-ethoxy-3-oxopropyl)sulfonylamino]ethoxy]acetic acid
CID 79457741
2-[1-[(methylsulfonylmethylsulfonylamino)methyl]cyclohexyl]acetic acid
CID 82838840
2-[1-[(propan-2-ylsulfonylamino)methyl]cyclobutyl]acetic acid
CID 81163633
2-[1-[(trifluoromethylsulfonylamino)methyl]cyclobutyl]acetic acid
CID 81164653
3-[1-(3-ethoxy-3-oxopropyl)cyclobutyl]propanoic acid
CID 69312461
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid
CID 81065562
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate
CID 61459374
ethyl 3-(2-aminobutylsulfamoyl)propanoate
CID 63730554
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291944

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).