3-(4-ethylsulfanylanilino)-2-methylpropanoic acid

C12H17NO2S — CID 115219261

IUPAC3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
SMILESCCSc1ccc(NCC(C)C(=O)O)cc1
InChIInChI=1S/C12H17NO2S/c1-3-16-11-6-4-10(5-7-11)13-8-9(2)12(14)15/h4-7,9,13H,3,8H2,1-2H3,(H,14,15)
InChIKeyLOXTYWGPOOCFTC-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.93
Rot. Bonds6

About 3-(4-ethylsulfanylanilino)-2-methylpropanoic acid

3-(4-ethylsulfanylanilino)-2-methylpropanoic acid (PubChem CID 115219261) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(4-ethylsulfanylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
PubChem CID115219261
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
SMILESCCSc1ccc(NCC(C)C(=O)O)cc1
InChIInChI=1S/C12H17NO2S/c1-3-16-11-6-4-10(5-7-11)13-8-9(2)12(14)15/h4-7,9,13H,3,8H2,1-2H3,(H,14,15)
InChIKeyLOXTYWGPOOCFTC-UHFFFAOYSA-N
XLogP2.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
CID 93107526
2-methyl-3-(4-phenylanilino)propanoic acid
CID 62253496
N'-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
CID 115198290
3-[4-(diethylamino)anilino]-2-methylpropanoic acid
CID 63179842
2-methyl-3-(pyridin-4-ylamino)propanoic acid
CID 46848736
3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
CID 62676272
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
2-ethyl-N-(4-ethylsulfanylphenyl)-N'-methylpropane-1,3-diamine
CID 115254807
2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
CID 82473470
3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
CID 115250206
N'-(4-ethylsulfanylphenyl)propane-1,3-diamine
CID 98783323
2-(4-ethylsulfanyl-N-methylanilino)propanoic acid
CID 117041875

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfanylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(4-ethylsulfanylanilino)-2-methylpropanoic acid (CID 115219261) is 3-(4-ethylsulfanylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-ethylsulfanylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-ethylsulfanylanilino)-2-methylpropanoic acid is CCSc1ccc(NCC(C)C(=O)O)cc1.
What is the InChIKey of 3-(4-ethylsulfanylanilino)-2-methylpropanoic acid?
The InChIKey is LOXTYWGPOOCFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-16-11-6-4-10(5-7-11)13-8-9(2)12(14)15/h4-7,9,13H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-ethylsulfanylanilino)-2-methylpropanoic acid?
3-(4-ethylsulfanylanilino)-2-methylpropanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfanylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 115219261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).