(2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid

C13H15FN4O2 — CID 118506087

IUPAC(2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESO=C(O)[C@@H](CCF)[C@H](Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C13H15FN4O2/c14-7-6-10(13(19)20)11(12-15-17-18-16-12)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,19,20)(H,15,16,17,18)/t10-,11-/m0/s1
InChIKeyHLIWYWGQYZWSJA-QWRGUYRKSA-N
MW278.29 g/mol
LogP1.59
Rot. Bonds7

About (2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid

(2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 118506087) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is (2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid
PubChem CID118506087
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name(2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESO=C(O)[C@@H](CCF)[C@H](Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C13H15FN4O2/c14-7-6-10(13(19)20)11(12-15-17-18-16-12)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,19,20)(H,15,16,17,18)/t10-,11-/m0/s1
InChIKeyHLIWYWGQYZWSJA-QWRGUYRKSA-N
XLogP1.59
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of (2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid (CID 118506087) is (2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for (2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for (2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid is O=C(O)[C@@H](CCF)[C@H](Cc1ccccc1)c1nn[nH]n1.
What is the InChIKey of (2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is HLIWYWGQYZWSJA-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15FN4O2/c14-7-6-10(13(19)20)11(12-15-17-18-16-12)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,19,20)(H,15,16,17,18)/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid?
(2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 278.29 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 118506087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).