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

C20H25NO2S — CID 122128865

IUPAC2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(Sc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H25NO2S/c1-3-20(4-2,19(22)23)15-21-14-16-10-12-18(13-11-16)24-17-8-6-5-7-9-17/h5-13,21H,3-4,14-15H2,1-2H3,(H,22,23)
InChIKeyAAOGERXCDMBBMK-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.82
Rot. Bonds9

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

2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid (PubChem CID 122128865) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid
PubChem CID122128865
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(Sc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H25NO2S/c1-3-20(4-2,19(22)23)15-21-14-16-10-12-18(13-11-16)24-17-8-6-5-7-9-17/h5-13,21H,3-4,14-15H2,1-2H3,(H,22,23)
InChIKeyAAOGERXCDMBBMK-UHFFFAOYSA-N
XLogP4.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122129227
2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid
CID 122129128
N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
CID 19069438
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
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-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid
CID 122129239
2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid
CID 122129184
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000
2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128895
2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129185
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid (CID 122128865) is 2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid is CCC(CC)(CNCc1ccc(Sc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid?
The InChIKey is AAOGERXCDMBBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-3-20(4-2,19(22)23)15-21-14-16-10-12-18(13-11-16)24-17-8-6-5-7-9-17/h5-13,21H,3-4,14-15H2,1-2H3,(H,22,23).
What are the key properties of 2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid?
2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid has a molecular weight of 343.49 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 122128865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).