2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane

C20H26F3NO2S2 — CID 170770137

IUPAC2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane
SMILESCC.NC(CCSCCC(c1ccc(-c2ccsc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H20F3NO2S2.C2H6/c19-18(20,21)15(6-9-25-10-7-16(22)17(23)24)13-3-1-12(2-4-13)14-5-8-26-11-14;1-2/h1-5,8,11,15-16H,6-7,9-10,22H2,(H,23,24);1-2H3
InChIKeyDEQJLCNKDLHLQK-UHFFFAOYSA-N
MW433.56 g/mol
LogP6.01
Rot. Bonds9

About 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane

2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane (PubChem CID 170770137) has the molecular formula C20H26F3NO2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane
PubChem CID170770137
Molecular FormulaC20H26F3NO2S2
Molecular Weight433.56 g/mol
Exact Mass433.14
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane
SMILESCC.NC(CCSCCC(c1ccc(-c2ccsc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H20F3NO2S2.C2H6/c19-18(20,21)15(6-9-25-10-7-16(22)17(23)24)13-3-1-12(2-4-13)14-5-8-26-11-14;1-2/h1-5,8,11,15-16H,6-7,9-10,22H2,(H,23,24);1-2H3
InChIKeyDEQJLCNKDLHLQK-UHFFFAOYSA-N
XLogP6.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane (CID 170770137) is 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane is CC.NC(CCSCCC(c1ccc(-c2ccsc2)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane?
The InChIKey is DEQJLCNKDLHLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2S2.C2H6/c19-18(20,21)15(6-9-25-10-7-16(22)17(23)24)13-3-1-12(2-4-13)14-5-8-26-11-14;1-2/h1-5,8,11,15-16H,6-7,9-10,22H2,(H,23,24);1-2H3.
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane?
2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane has a molecular weight of 433.56 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane is sourced from PubChem (CID 170770137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).