2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid

C19H21F3N2O3S — CID 170769754

IUPAC2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(-c2ccccc2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H21F3N2O3S/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/h1-7,12,15,27H,8-11,23H2,(H,25,26)
InChIKeyKSGWFLAHMYWMIW-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.42
Rot. Bonds9

About 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid

2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid (PubChem CID 170769754) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid
PubChem CID170769754
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(-c2ccccc2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H21F3N2O3S/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/h1-7,12,15,27H,8-11,23H2,(H,25,26)
InChIKeyKSGWFLAHMYWMIW-UHFFFAOYSA-N
XLogP3.42
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.42
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-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid (CID 170769754) is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid is NC(CCSCCC(O)(c1ccc(-c2ccccc2)cn1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid?
The InChIKey is KSGWFLAHMYWMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/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/h1-7,12,15,27H,8-11,23H2,(H,25,26).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid has a molecular weight of 414.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170769754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).