3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid

C14H17NO4S — CID 64890387

IUPAC3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
SMILESCc1ccc(SCC(=O)NC2(C(=O)O)CCOC2)cc1
InChIInChI=1S/C14H17NO4S/c1-10-2-4-11(5-3-10)20-8-12(16)15-14(13(17)18)6-7-19-9-14/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyOJKWBZUGENGSRN-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.45
Rot. Bonds5

About 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid

3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid (PubChem CID 64890387) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
PubChem CID64890387
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
SMILESCc1ccc(SCC(=O)NC2(C(=O)O)CCOC2)cc1
InChIInChI=1S/C14H17NO4S/c1-10-2-4-11(5-3-10)20-8-12(16)15-14(13(17)18)6-7-19-9-14/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyOJKWBZUGENGSRN-UHFFFAOYSA-N
XLogP1.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890600
4-[(2-pyridin-4-ylsulfanylacetyl)amino]oxane-4-carboxylic acid
CID 115291568
3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890580
3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid
CID 64889000
3-[[ethyl-(4-methylphenyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64893700
3-[[2-(4-methylanilino)-2-oxoacetyl]amino]oxolane-3-carboxylic acid
CID 64888452
3-[1-(4-methylphenyl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892861
3-(butanoylamino)oxolane-3-carboxylic acid
CID 64889566
3-[[2-(2,6-dimethylphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 120688786
1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
CID 81157954
3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid
CID 64890946
4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid
CID 115291747

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid (CID 64890387) is 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid is Cc1ccc(SCC(=O)NC2(C(=O)O)CCOC2)cc1.
What is the InChIKey of 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid?
The InChIKey is OJKWBZUGENGSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10-2-4-11(5-3-10)20-8-12(16)15-14(13(17)18)6-7-19-9-14/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid?
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64890387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).