2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid

C19H27F3N2O3S — CID 170770544

IUPAC2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(C2CCCCC2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H27F3N2O3S/c20-19(21,22)18(27,9-11-28-10-8-15(23)17(25)26)16-7-6-14(12-24-16)13-4-2-1-3-5-13/h6-7,12-13,15,27H,1-5,8-11,23H2,(H,25,26)
InChIKeyUFXDIRDGCSQVQJ-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.80
Rot. Bonds9

About 2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid

2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid (PubChem CID 170770544) has the molecular formula C19H27F3N2O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
PubChem CID170770544
Molecular FormulaC19H27F3N2O3S
Molecular Weight420.50 g/mol
Exact Mass420.17
IUPAC Name2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(C2CCCCC2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H27F3N2O3S/c20-19(21,22)18(27,9-11-28-10-8-15(23)17(25)26)16-7-6-14(12-24-16)13-4-2-1-3-5-13/h6-7,12-13,15,27H,1-5,8-11,23H2,(H,25,26)
InChIKeyUFXDIRDGCSQVQJ-UHFFFAOYSA-N
XLogP3.80
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid (CID 170770544) is 2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid is NC(CCSCCC(O)(c1ccc(C2CCCCC2)cn1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The InChIKey is UFXDIRDGCSQVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O3S/c20-19(21,22)18(27,9-11-28-10-8-15(23)17(25)26)16-7-6-14(12-24-16)13-4-2-1-3-5-13/h6-7,12-13,15,27H,1-5,8-11,23H2,(H,25,26).
What are the key properties of 2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid has a molecular weight of 420.50 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).