3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid

C14H18F3NO3S — CID 122120254

IUPAC3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CN(C)CC(C)C(=O)O)cc1SC(F)(F)F
InChIInChI=1S/C14H18F3NO3S/c1-9(13(19)20)7-18(2)8-10-4-5-11(21-3)12(6-10)22-14(15,16)17/h4-6,9H,7-8H2,1-3H3,(H,19,20)
InChIKeyZGYHLOSWYDXACA-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.46
Rot. Bonds7

About 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid

3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid (PubChem CID 122120254) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid
PubChem CID122120254
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC Name3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CN(C)CC(C)C(=O)O)cc1SC(F)(F)F
InChIInChI=1S/C14H18F3NO3S/c1-9(13(19)20)7-18(2)8-10-4-5-11(21-3)12(6-10)22-14(15,16)17/h4-6,9H,7-8H2,1-3H3,(H,19,20)
InChIKeyZGYHLOSWYDXACA-UHFFFAOYSA-N
XLogP3.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122047160
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid
CID 122047157
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219611
3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046922
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54991879
3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 115219485
2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid
CID 116852188
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910782
4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid
CID 116908253
2-[(1R)-1-[(R)-[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methylsulfinyl]ethyl]thiophene
CID 97318544

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid (CID 122120254) is 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid is COc1ccc(CN(C)CC(C)C(=O)O)cc1SC(F)(F)F.
What is the InChIKey of 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ZGYHLOSWYDXACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3S/c1-9(13(19)20)7-18(2)8-10-4-5-11(21-3)12(6-10)22-14(15,16)17/h4-6,9H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid?
3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 337.36 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122120254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).