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

C18H20F3NO2S2 — CID 170770138

IUPAC2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(c1ccc(-c2ccsc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H20F3NO2S2/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/h1-5,8,11,15-16H,6-7,9-10,22H2,(H,23,24)
InChIKeyAYDRUBJHIQFHMP-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.99
Rot. Bonds9

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

2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid (PubChem CID 170770138) has the molecular formula C18H20F3NO2S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid
PubChem CID170770138
Molecular FormulaC18H20F3NO2S2
Molecular Weight403.49 g/mol
Exact Mass403.09
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(c1ccc(-c2ccsc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H20F3NO2S2/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/h1-5,8,11,15-16H,6-7,9-10,22H2,(H,23,24)
InChIKeyAYDRUBJHIQFHMP-UHFFFAOYSA-N
XLogP4.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.99
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?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid (CID 170770138) is 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid is 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?
The InChIKey is AYDRUBJHIQFHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2S2/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/h1-5,8,11,15-16H,6-7,9-10,22H2,(H,23,24).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid has a molecular weight of 403.49 g/mol, XLogP of 4.99, 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 is sourced from PubChem (CID 170770138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).