4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid

C17H23NO4S — CID 120541962

IUPAC4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(SCC(=O)NCC2(C(=O)O)CCOCC2)c(C)c1
InChIInChI=1S/C17H23NO4S/c1-12-3-4-14(13(2)9-12)23-10-15(19)18-11-17(16(20)21)5-7-22-8-6-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQJFHKPVZQVSBQF-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.39
Rot. Bonds6

About 4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541962) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120541962
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(SCC(=O)NCC2(C(=O)O)CCOCC2)c(C)c1
InChIInChI=1S/C17H23NO4S/c1-12-3-4-14(13(2)9-12)23-10-15(19)18-11-17(16(20)21)5-7-22-8-6-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQJFHKPVZQVSBQF-UHFFFAOYSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543228
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311981
4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542342
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544916
4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542234
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide
CID 80708396
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
2-(2,4-dimethylphenyl)sulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 134026679
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
2-(2,4-dimethylphenyl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 2616367

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid (CID 120541962) is 4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid is Cc1ccc(SCC(=O)NCC2(C(=O)O)CCOCC2)c(C)c1.
What is the InChIKey of 4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is QJFHKPVZQVSBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12-3-4-14(13(2)9-12)23-10-15(19)18-11-17(16(20)21)5-7-22-8-6-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).