1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid

C14H17NO4S — CID 81157954

IUPAC1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(SCC(=O)NC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C14H17NO4S/c1-19-10-3-5-11(6-4-10)20-9-12(16)15-14(13(17)18)7-2-8-14/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyIUTSUWFZEGIUKE-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.91
Rot. Bonds6

About 1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid

1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81157954) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81157954
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(SCC(=O)NC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C14H17NO4S/c1-19-10-3-5-11(6-4-10)20-9-12(16)15-14(13(17)18)7-2-8-14/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyIUTSUWFZEGIUKE-UHFFFAOYSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(hydroxymethyl)cyclopropyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 113344707
1-[[2-(4-methoxyphenoxy)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158031
1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81164289
1-[[2-(4-methoxyphenoxy)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538622
N-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318028
1-[2-(4-methoxyphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81164171
N-cycloheptyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992638
1-[2-(4-methoxyphenyl)butanoylamino]cyclopentane-1-carboxylic acid
CID 120684629
2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid
CID 119217418
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid
CID 43241779
4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid
CID 115291568
N-cyclopentyloxy-2-(4-methoxyphenyl)sulfanylacetamide
CID 83201947

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid (CID 81157954) is 1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid is COc1ccc(SCC(=O)NC2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is IUTSUWFZEGIUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-10-3-5-11(6-4-10)20-9-12(16)15-14(13(17)18)7-2-8-14/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81157954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).