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

C11H13F3N2O3S — CID 79801255

IUPAC3,3,3-trifluoro-2-methyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1ccsc1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c1-10(8(17)18,11(12,13)14)15-9(19)16(2)5-7-3-4-20-6-7/h3-4,6H,5H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyPHNGIQHRCZIYST-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.30
Rot. Bonds4

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

3,3,3-trifluoro-2-methyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid (PubChem CID 79801255) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid
PubChem CID79801255
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1ccsc1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c1-10(8(17)18,11(12,13)14)15-9(19)16(2)5-7-3-4-20-6-7/h3-4,6H,5H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyPHNGIQHRCZIYST-UHFFFAOYSA-N
XLogP2.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.30
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(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid (CID 79801255) is 3,3,3-trifluoro-2-methyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid is CN(Cc1ccsc1)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid?
The InChIKey is PHNGIQHRCZIYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-10(8(17)18,11(12,13)14)15-9(19)16(2)5-7-3-4-20-6-7/h3-4,6H,5H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid has a molecular weight of 310.30 g/mol, XLogP of 2.30, 4 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(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 79801255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).