2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C15H18F3NO3S — CID 119197161

IUPAC2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCSCC(C)C(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO3S/c1-10(9-23-2)14(22)19(8-13(20)21)7-11-3-5-12(6-4-11)15(16,17)18/h3-6,10H,7-9H2,1-2H3,(H,20,21)
InChIKeyQEFCHCFHHXYSPG-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.12
Rot. Bonds7

About 2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 119197161) has the molecular formula C15H18F3NO3S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID119197161
Molecular FormulaC15H18F3NO3S
Molecular Weight349.37 g/mol
Exact Mass349.10
IUPAC Name2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCSCC(C)C(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO3S/c1-10(9-23-2)14(22)19(8-13(20)21)7-11-3-5-12(6-4-11)15(16,17)18/h3-6,10H,7-9H2,1-2H3,(H,20,21)
InChIKeyQEFCHCFHHXYSPG-UHFFFAOYSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197195
2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197079
2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 120517994
2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197237
2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197118
2-[[2-(2-methoxyethoxy)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197080
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
methyl 2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60965401
(2R)-2-amino-N-[2-(dimethylamino)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 120873188
2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55330628
(2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 94330881
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 119197161) is 2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CSCC(C)C(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is QEFCHCFHHXYSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3S/c1-10(9-23-2)14(22)19(8-13(20)21)7-11-3-5-12(6-4-11)15(16,17)18/h3-6,10H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 349.37 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 119197161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).