(2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid

C17H16F4N2O2S — CID 66972327

IUPAC(2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
SMILESO=C(O)[C@H](CSCc1ccccn1)N[C@@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C17H16F4N2O2S/c18-12-6-4-11(5-7-12)15(17(19,20)21)23-14(16(24)25)10-26-9-13-3-1-2-8-22-13/h1-8,14-15,23H,9-10H2,(H,24,25)/t14-,15-/m0/s1
InChIKeyXMLXHTFUDGRDGL-GJZGRUSLSA-N
MW388.39 g/mol
LogP3.80
Rot. Bonds8

About (2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid

(2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid (PubChem CID 66972327) has the molecular formula C17H16F4N2O2S and a molecular weight of 388.39 g/mol. Its IUPAC name is (2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
PubChem CID66972327
Molecular FormulaC17H16F4N2O2S
Molecular Weight388.39 g/mol
Exact Mass388.09
IUPAC Name(2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
SMILESO=C(O)[C@H](CSCc1ccccn1)N[C@@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C17H16F4N2O2S/c18-12-6-4-11(5-7-12)15(17(19,20)21)23-14(16(24)25)10-26-9-13-3-1-2-8-22-13/h1-8,14-15,23H,9-10H2,(H,24,25)/t14-,15-/m0/s1
InChIKeyXMLXHTFUDGRDGL-GJZGRUSLSA-N
XLogP3.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid (CID 66972327) is (2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid is O=C(O)[C@H](CSCc1ccccn1)N[C@@H](c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The InChIKey is XMLXHTFUDGRDGL-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H16F4N2O2S/c18-12-6-4-11(5-7-12)15(17(19,20)21)23-14(16(24)25)10-26-9-13-3-1-2-8-22-13/h1-8,14-15,23H,9-10H2,(H,24,25)/t14-,15-/m0/s1.
What are the key properties of (2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
(2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid has a molecular weight of 388.39 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(pyridin-2-ylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 66972327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).