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

C12H15F3N2O3S — CID 79790516

IUPAC3,3,3-trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCN(Cc1ccsc1)C(=O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-11(10(19)20,12(13,14)15)16-5-9(18)17(2)6-8-3-4-21-7-8/h3-4,7,16H,5-6H2,1-2H3,(H,19,20)
InChIKeyJZVQBNVLYWUEMN-UHFFFAOYSA-N
MW324.32 g/mol
LogP1.70
Rot. Bonds6

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

3,3,3-trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 79790516) 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-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
PubChem CID79790516
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCN(Cc1ccsc1)C(=O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-11(10(19)20,12(13,14)15)16-5-9(18)17(2)6-8-3-4-21-7-8/h3-4,7,16H,5-6H2,1-2H3,(H,19,20)
InChIKeyJZVQBNVLYWUEMN-UHFFFAOYSA-N
XLogP1.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid with MolForge

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Related Compounds

N1-(tert-butyl)-N2-(thiophen-3-ylmethyl)oxalamide
CID 25868870
2-acetamido-N-methyl-N-(thiophen-3-ylmethyl)propanamide
CID 45796121
(2R)-2-acetamido-3-(difluoromethoxy)-N-(thiophen-3-ylmethyl)propanamide
CID 23648628
[(2R)-3-(difluoromethoxy)-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid
CID 68416966
tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid
CID 23648595
N1-(thiophen-3-ylmethyl)-N2-(2,2,2-trifluoroethyl)oxalamide
CID 49752337
2-(thiophen-3-ylmethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60957825
N-methyl-N-(thiophen-3-ylmethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914853
N-(thiophen-3-ylmethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924231
N-cyclopropyl-N-(thiophen-3-ylmethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924488
2-[[2-[Methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262973
2-[[Methyl(thiophen-3-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265804

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid (CID 79790516) is 3,3,3-trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid is CN(Cc1ccsc1)C(=O)CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is JZVQBNVLYWUEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-11(10(19)20,12(13,14)15)16-5-9(18)17(2)6-8-3-4-21-7-8/h3-4,7,16H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 324.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 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-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 79790516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).