2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid

C19H21F3N2O4S — CID 177219321

IUPAC2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid
SMILESNC(CCS(=O)CCC(c1ccc(Oc2ccccc2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H21F3N2O4S/c20-19(21,22)15(8-10-29(27)11-9-16(23)18(25)26)17-7-6-14(12-24-17)28-13-4-2-1-3-5-13/h1-7,12,15-16H,8-11,23H2,(H,25,26)
InChIKeyDARVXXAKQHNSJD-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.46
Rot. Bonds10

About 2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid

2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid (PubChem CID 177219321) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid
PubChem CID177219321
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid
SMILESNC(CCS(=O)CCC(c1ccc(Oc2ccccc2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H21F3N2O4S/c20-19(21,22)15(8-10-29(27)11-9-16(23)18(25)26)17-7-6-14(12-24-17)28-13-4-2-1-3-5-13/h1-7,12,15-16H,8-11,23H2,(H,25,26)
InChIKeyDARVXXAKQHNSJD-UHFFFAOYSA-N
XLogP3.46
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid (CID 177219321) is 2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid is NC(CCS(=O)CCC(c1ccc(Oc2ccccc2)cn1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid?
The InChIKey is DARVXXAKQHNSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4S/c20-19(21,22)15(8-10-29(27)11-9-16(23)18(25)26)17-7-6-14(12-24-17)28-13-4-2-1-3-5-13/h1-7,12,15-16H,8-11,23H2,(H,25,26).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid has a molecular weight of 430.45 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 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-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid is sourced from PubChem (CID 177219321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).