3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C16H20F3NO4 — CID 119189878

IUPAC3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCC(C)C(C)C(=O)NC(CC(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO4/c1-9(2)10(3)15(23)20-13(8-14(21)22)11-4-6-12(7-5-11)24-16(17,18)19/h4-7,9-10,13H,8H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyIXLZVLAPZOGZKG-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.51
Rot. Bonds7

About 3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid

3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 119189878) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID119189878
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCC(C)C(C)C(=O)NC(CC(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO4/c1-9(2)10(3)15(23)20-13(8-14(21)22)11-4-6-12(7-5-11)24-16(17,18)19/h4-7,9-10,13H,8H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyIXLZVLAPZOGZKG-UHFFFAOYSA-N
XLogP3.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 65235458
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189897
3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189880
3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189903
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 119737239
3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 120516296
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189892
3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513080
5-hydroxy-3-methyl-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
CID 62941484
3-[(2-pyrazol-1-ylacetyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189866
methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 120560793
3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 112518831

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 119189878) is 3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid is CC(C)C(C)C(=O)NC(CC(=O)O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is IXLZVLAPZOGZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-9(2)10(3)15(23)20-13(8-14(21)22)11-4-6-12(7-5-11)24-16(17,18)19/h4-7,9-10,13H,8H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 347.33 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 119189878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).