3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid

C9H10F3N3O4S — CID 106382924

IUPAC3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCc1csc(=O)[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O4S/c1-8(5(16)17,9(10,11)12)15-6(18)13-2-4-3-20-7(19)14-4/h3H,2H2,1H3,(H,14,19)(H,16,17)(H2,13,15,18)
InChIKeyIJCHHIMUJKZSHA-UHFFFAOYSA-N
MW313.26 g/mol
LogP0.64
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid (PubChem CID 106382924) has the molecular formula C9H10F3N3O4S and a molecular weight of 313.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid
PubChem CID106382924
Molecular FormulaC9H10F3N3O4S
Molecular Weight313.26 g/mol
Exact Mass313.03
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCc1csc(=O)[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O4S/c1-8(5(16)17,9(10,11)12)15-6(18)13-2-4-3-20-7(19)14-4/h3H,2H2,1H3,(H,14,19)(H,16,17)(H2,13,15,18)
InChIKeyIJCHHIMUJKZSHA-UHFFFAOYSA-N
XLogP0.64
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid (CID 106382924) is 3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid is CC(NC(=O)NCc1csc(=O)[nH]1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is IJCHHIMUJKZSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4S/c1-8(5(16)17,9(10,11)12)15-6(18)13-2-4-3-20-7(19)14-4/h3H,2H2,1H3,(H,14,19)(H,16,17)(H2,13,15,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 313.26 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106382924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).