3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid

C13H17NO5S — CID 64915166

IUPAC3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
SMILESCOc1cccc(NC(=O)CS(=O)CC(C)C(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-9(13(16)17)7-20(18)8-12(15)14-10-4-3-5-11(6-10)19-2/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAKTUVQMJKGVVDE-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.10
Rot. Bonds7

About 3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid

3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid (PubChem CID 64915166) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
PubChem CID64915166
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
SMILESCOc1cccc(NC(=O)CS(=O)CC(C)C(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-9(13(16)17)7-20(18)8-12(15)14-10-4-3-5-11(6-10)19-2/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAKTUVQMJKGVVDE-UHFFFAOYSA-N
XLogP1.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
CID 81230078
3-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 62851901
2-(4-fluorophenyl)sulfinyl-N-(3-methoxyphenyl)acetamide
CID 63793167
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24706009
2-[[2-(3-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468312
4-hydroxy-N-(3-methoxyphenyl)pentanamide
CID 79017987
2-(hydroxyamino)-N-(3-methoxyphenyl)acetamide
CID 12611733
2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride
CID 119913523
cobalt(2+);bis(2-(3-methoxyanilino)-2-oxoethanethiolate)
CID 6100941
N-(3-methoxyphenyl)-N'-(1-phenylethyl)propanediamide
CID 108945966
2-(1-hydroxypropan-2-ylamino)-N-(3-methoxyphenyl)acetamide
CID 43499874
N'-(3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)propanediamide
CID 108955570

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid?
The IUPAC name of 3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid (CID 64915166) is 3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid is COc1cccc(NC(=O)CS(=O)CC(C)C(=O)O)c1.
What is the InChIKey of 3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid?
The InChIKey is AKTUVQMJKGVVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9(13(16)17)7-20(18)8-12(15)14-10-4-3-5-11(6-10)19-2/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid?
3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid is sourced from PubChem (CID 64915166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).