2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C15H18F3NO5S — CID 119197195

IUPAC2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC(C)S(=O)(=O)CC(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO5S/c1-10(2)25(23,24)9-13(20)19(8-14(21)22)7-11-3-5-12(6-4-11)15(16,17)18/h3-6,10H,7-9H2,1-2H3,(H,21,22)
InChIKeyKSFHVKKNRPQMPO-UHFFFAOYSA-N
MW381.37 g/mol
LogP1.94
Rot. Bonds7

About 2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 119197195) has the molecular formula C15H18F3NO5S and a molecular weight of 381.37 g/mol. Its IUPAC name is 2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID119197195
Molecular FormulaC15H18F3NO5S
Molecular Weight381.37 g/mol
Exact Mass381.09
IUPAC Name2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC(C)S(=O)(=O)CC(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO5S/c1-10(2)25(23,24)9-13(20)19(8-14(21)22)7-11-3-5-12(6-4-11)15(16,17)18/h3-6,10H,7-9H2,1-2H3,(H,21,22)
InChIKeyKSFHVKKNRPQMPO-UHFFFAOYSA-N
XLogP1.94
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197079
2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197161
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-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197237
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197084
2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 120517994
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
methyl 2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60965401
2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid
CID 119196802
1-[[propan-2-yl(sulfamoyl)amino]methyl]-4-(trifluoromethyl)benzene
CID 167049064
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 119197195) is 2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CC(C)S(=O)(=O)CC(=O)N(CC(=O)O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is KSFHVKKNRPQMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5S/c1-10(2)25(23,24)9-13(20)19(8-14(21)22)7-11-3-5-12(6-4-11)15(16,17)18/h3-6,10H,7-9H2,1-2H3,(H,21,22).
What are the key properties of 2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 381.37 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 119197195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).