3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid

C11H13F3N2O3S — CID 79789925

IUPAC3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid
SMILESCC(NCC(=O)NCc1cccs1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c1-10(9(18)19,11(12,13)14)16-6-8(17)15-5-7-3-2-4-20-7/h2-4,16H,5-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyKVEZNCXYMQHVCV-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.36
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid (PubChem CID 79789925) 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-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid
PubChem CID79789925
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid
SMILESCC(NCC(=O)NCc1cccs1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c1-10(9(18)19,11(12,13)14)16-6-8(17)15-5-7-3-2-4-20-7/h2-4,16H,5-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyKVEZNCXYMQHVCV-UHFFFAOYSA-N
XLogP1.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.36
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-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid (CID 79789925) is 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid is CC(NCC(=O)NCc1cccs1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid?
The InChIKey is KVEZNCXYMQHVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-10(9(18)19,11(12,13)14)16-6-8(17)15-5-7-3-2-4-20-7/h2-4,16H,5-6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid has a molecular weight of 310.30 g/mol, XLogP of 1.36, 6 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-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 79789925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).