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

C17H16F4N2O4S — CID 68994534

IUPAC(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
SMILESO=C(O)[C@H](CS(=O)(=O)Cc1cccnc1)NC(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C17H16F4N2O4S/c18-13-5-3-12(4-6-13)15(17(19,20)21)23-14(16(24)25)10-28(26,27)9-11-2-1-7-22-8-11/h1-8,14-15,23H,9-10H2,(H,24,25)/t14-,15?/m0/s1
InChIKeyJLKOOYUDANBHKB-MLCCFXAWSA-N
MW420.38 g/mol
LogP2.48
Rot. Bonds8

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

(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid (PubChem CID 68994534) has the molecular formula C17H16F4N2O4S and a molecular weight of 420.38 g/mol. Its IUPAC name is (2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
PubChem CID68994534
Molecular FormulaC17H16F4N2O4S
Molecular Weight420.38 g/mol
Exact Mass420.08
IUPAC Name(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
SMILESO=C(O)[C@H](CS(=O)(=O)Cc1cccnc1)NC(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C17H16F4N2O4S/c18-13-5-3-12(4-6-13)15(17(19,20)21)23-14(16(24)25)10-28(26,27)9-11-2-1-7-22-8-11/h1-8,14-15,23H,9-10H2,(H,24,25)/t14-,15?/m0/s1
InChIKeyJLKOOYUDANBHKB-MLCCFXAWSA-N
XLogP2.48
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid (CID 68994534) is (2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid is O=C(O)[C@H](CS(=O)(=O)Cc1cccnc1)NC(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The InChIKey is JLKOOYUDANBHKB-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H16F4N2O4S/c18-13-5-3-12(4-6-13)15(17(19,20)21)23-14(16(24)25)10-28(26,27)9-11-2-1-7-22-8-11/h1-8,14-15,23H,9-10H2,(H,24,25)/t14-,15?/m0/s1.
What are the key properties of (2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid has a molecular weight of 420.38 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 68994534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).