2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid

C11H14F3NO4S2 — CID 68696786

IUPAC2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CCc1cccs1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO4S2/c1-2-9(10(16)17)15(21(18,19)11(12,13)14)6-5-8-4-3-7-20-8/h3-4,7,9H,2,5-6H2,1H3,(H,16,17)
InChIKeyJHVOZTCDEVPMSK-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.31
Rot. Bonds7

About 2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid

2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid (PubChem CID 68696786) has the molecular formula C11H14F3NO4S2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid
PubChem CID68696786
Molecular FormulaC11H14F3NO4S2
Molecular Weight345.36 g/mol
Exact Mass345.03
IUPAC Name2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CCc1cccs1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO4S2/c1-2-9(10(16)17)15(21(18,19)11(12,13)14)6-5-8-4-3-7-20-8/h3-4,7,9H,2,5-6H2,1H3,(H,16,17)
InChIKeyJHVOZTCDEVPMSK-UHFFFAOYSA-N
XLogP2.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid?
The IUPAC name of 2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid (CID 68696786) is 2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid.
What is the SMILES notation for 2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid?
The canonical SMILES for 2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid is CCC(C(=O)O)N(CCc1cccs1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid?
The InChIKey is JHVOZTCDEVPMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4S2/c1-2-9(10(16)17)15(21(18,19)11(12,13)14)6-5-8-4-3-7-20-8/h3-4,7,9H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid?
2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid has a molecular weight of 345.36 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-thiophen-2-ylethyl(trifluoromethylsulfonyl)amino]butanoic acid is sourced from PubChem (CID 68696786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).