3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid

C14H21NO4S — CID 60839394

IUPAC3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
SMILESCCS(=O)(=O)CCN(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-3-20(18,19)11-10-15(9-8-14(16)17)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,16,17)
InChIKeyUJTPGSYHYDFNEC-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.71
Rot. Bonds8

About 3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid

3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid (PubChem CID 60839394) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
PubChem CID60839394
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
SMILESCCS(=O)(=O)CCN(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-3-20(18,19)11-10-15(9-8-14(16)17)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,16,17)
InChIKeyUJTPGSYHYDFNEC-UHFFFAOYSA-N
XLogP1.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
CID 115514606
3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid
CID 60839400
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
3-(N-butylsulfonyl-4-methylanilino)propanoic acid
CID 60827496
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid
CID 65253688
3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid
CID 103410820
3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
CID 54925476

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid (CID 60839394) is 3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid is CCS(=O)(=O)CCN(CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid?
The InChIKey is UJTPGSYHYDFNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-20(18,19)11-10-15(9-8-14(16)17)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,16,17).
What are the key properties of 3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid?
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid has a molecular weight of 299.39 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid is sourced from PubChem (CID 60839394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).