3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid

C11H14F3N3O3S — CID 79789320

IUPAC3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid
SMILESCCC(NC(=O)NC(C)(C(=O)O)C(F)(F)F)c1nccs1
InChIInChI=1S/C11H14F3N3O3S/c1-3-6(7-15-4-5-21-7)16-9(20)17-10(2,8(18)19)11(12,13)14/h4-6H,3H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyOWBAJQQVQXHHRN-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.30
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid (PubChem CID 79789320) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid
PubChem CID79789320
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid
SMILESCCC(NC(=O)NC(C)(C(=O)O)C(F)(F)F)c1nccs1
InChIInChI=1S/C11H14F3N3O3S/c1-3-6(7-15-4-5-21-7)16-9(20)17-10(2,8(18)19)11(12,13)14/h4-6H,3H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyOWBAJQQVQXHHRN-UHFFFAOYSA-N
XLogP2.30
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid (CID 79789320) is 3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid is CCC(NC(=O)NC(C)(C(=O)O)C(F)(F)F)c1nccs1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid?
The InChIKey is OWBAJQQVQXHHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-3-6(7-15-4-5-21-7)16-9(20)17-10(2,8(18)19)11(12,13)14/h4-6H,3H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid has a molecular weight of 325.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 79789320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).