2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid

C13H23NO6S — CID 61459208

IUPAC2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid
SMILESCCOC(=O)CCS(=O)(=O)NC(C(=O)O)C1CCCCC1
InChIInChI=1S/C13H23NO6S/c1-2-20-11(15)8-9-21(18,19)14-12(13(16)17)10-6-4-3-5-7-10/h10,12,14H,2-9H2,1H3,(H,16,17)
InChIKeyXTUFSYLCIYVEHN-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.89
Rot. Bonds8

About 2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid

2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid (PubChem CID 61459208) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid
PubChem CID61459208
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Name2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid
SMILESCCOC(=O)CCS(=O)(=O)NC(C(=O)O)C1CCCCC1
InChIInChI=1S/C13H23NO6S/c1-2-20-11(15)8-9-21(18,19)14-12(13(16)17)10-6-4-3-5-7-10/h10,12,14H,2-9H2,1H3,(H,16,17)
InChIKeyXTUFSYLCIYVEHN-UHFFFAOYSA-N
XLogP0.89
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexyl-2-[(2-methoxy-2-oxoethyl)sulfonylamino]acetic acid
CID 61358761
2-cyclohexyl-2-(2-methylsulfonylethylsulfonylamino)acetic acid
CID 63245001
(2R)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 78972767
ethyl 3-(1-piperidin-3-ylethylsulfamoyl)propanoate
CID 62047075
2-cyclohexyl-2-(cyclopropylmethylsulfonylamino)acetic acid
CID 64987369
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61459403
ethyl 3-(butan-2-ylsulfamoyl)propanoate
CID 63900304
2-cyclohexyl-2-(propylsulfamoylamino)acetic acid
CID 114805745
ethyl 3-cyclopentylsulfonylpropanoate
CID 61236159
2-cyclopropyl-2-(3,3-dimethylbutylsulfonylamino)acetic acid
CID 104936044
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid
CID 103862426
2-(tert-butylsulfonylamino)-2-cyclohexylacetic acid
CID 63688223

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid (CID 61459208) is 2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid is CCOC(=O)CCS(=O)(=O)NC(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid?
The InChIKey is XTUFSYLCIYVEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-2-20-11(15)8-9-21(18,19)14-12(13(16)17)10-6-4-3-5-7-10/h10,12,14H,2-9H2,1H3,(H,16,17).
What are the key properties of 2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid?
2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid has a molecular weight of 321.40 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]acetic acid is sourced from PubChem (CID 61459208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).