3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid

C9H10F3N3O3S — CID 79799253

IUPAC3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
SMILESCc1cnc(NC(=O)NC(C)(C(=O)O)C(F)(F)F)s1
InChIInChI=1S/C9H10F3N3O3S/c1-4-3-13-7(19-4)14-6(18)15-8(2,5(16)17)9(10,11)12/h3H,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyOLWMQLUFNUWJAK-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.98
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid (PubChem CID 79799253) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
PubChem CID79799253
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
SMILESCc1cnc(NC(=O)NC(C)(C(=O)O)C(F)(F)F)s1
InChIInChI=1S/C9H10F3N3O3S/c1-4-3-13-7(19-4)14-6(18)15-8(2,5(16)17)9(10,11)12/h3H,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyOLWMQLUFNUWJAK-UHFFFAOYSA-N
XLogP1.98
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.98
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-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid (CID 79799253) is 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid is Cc1cnc(NC(=O)NC(C)(C(=O)O)C(F)(F)F)s1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
The InChIKey is OLWMQLUFNUWJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c1-4-3-13-7(19-4)14-6(18)15-8(2,5(16)17)9(10,11)12/h3H,1-2H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid has a molecular weight of 297.26 g/mol, XLogP of 1.98, 3 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-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 79799253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).