3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid

C12H15F3N2O3S — CID 79789567

IUPAC3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
SMILESCN(CCc1cccs1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-11(9(18)19,12(13,14)15)16-10(20)17(2)6-5-8-4-3-7-21-8/h3-4,7H,5-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLUKWUBSMTLNLHI-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.34
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid (PubChem CID 79789567) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
PubChem CID79789567
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
SMILESCN(CCc1cccs1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-11(9(18)19,12(13,14)15)16-10(20)17(2)6-5-8-4-3-7-21-8/h3-4,7H,5-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLUKWUBSMTLNLHI-UHFFFAOYSA-N
XLogP2.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid (CID 79789567) is 3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid is CN(CCc1cccs1)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
The InChIKey is LUKWUBSMTLNLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-11(9(18)19,12(13,14)15)16-10(20)17(2)6-5-8-4-3-7-21-8/h3-4,7H,5-6H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid has a molecular weight of 324.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 79789567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).