2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid

C15H23NO2S — CID 122129227

IUPAC2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C15H23NO2S/c1-4-15(5-2,14(17)18)11-16-10-12-6-8-13(19-3)9-7-12/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyHGQHUPUPLFYAGD-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.39
Rot. Bonds8

About 2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid

2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid (PubChem CID 122129227) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid
PubChem CID122129227
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C15H23NO2S/c1-4-15(5-2,14(17)18)11-16-10-12-6-8-13(19-3)9-7-12/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyHGQHUPUPLFYAGD-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122128865
2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid
CID 122129128
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000
2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230
2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid
CID 122129012
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol
CID 66171306
2-methoxy-2-methyl-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 115656215
2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129327
N-tert-butyl-2-[(4-methylsulfanylphenyl)methylamino]acetamide
CID 47124680
2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid
CID 122129239
2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128987

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid (CID 122129227) is 2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid is CCC(CC)(CNCc1ccc(SC)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid?
The InChIKey is HGQHUPUPLFYAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-15(5-2,14(17)18)11-16-10-12-6-8-13(19-3)9-7-12/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid?
2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid has a molecular weight of 281.42 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 122129227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).