3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid

C8H8F3N3O4 — CID 79795817

IUPAC3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1c[nH]c(=O)[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O4/c1-7(5(16)17,8(9,10)11)14-4(15)3-2-12-6(18)13-3/h2H,1H3,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyMWILOPZVQMAIEN-UHFFFAOYSA-N
MW267.16 g/mol
LogP-0.16
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid (PubChem CID 79795817) has the molecular formula C8H8F3N3O4 and a molecular weight of 267.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid
PubChem CID79795817
Molecular FormulaC8H8F3N3O4
Molecular Weight267.16 g/mol
Exact Mass267.05
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1c[nH]c(=O)[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O4/c1-7(5(16)17,8(9,10)11)14-4(15)3-2-12-6(18)13-3/h2H,1H3,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyMWILOPZVQMAIEN-UHFFFAOYSA-N
XLogP-0.16
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid (CID 79795817) is 3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid is CC(NC(=O)c1c[nH]c(=O)[nH]1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid?
The InChIKey is MWILOPZVQMAIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O4/c1-7(5(16)17,8(9,10)11)14-4(15)3-2-12-6(18)13-3/h2H,1H3,(H,14,15)(H,16,17)(H2,12,13,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid has a molecular weight of 267.16 g/mol, XLogP of -0.16, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 79795817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).