(2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid

C15H17F3N4O2 — CID 118499780

IUPAC(2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(C(F)(F)F)cc1)c1nn[nH]n1
InChIInChI=1S/C15H17F3N4O2/c1-2-3-11(14(23)24)12(13-19-21-22-20-13)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11-12H,2-3,8H2,1H3,(H,23,24)(H,19,20,21,22)/t11-,12-/m0/s1
InChIKeyGNTUCKOMUGIBQQ-RYUDHWBXSA-N
MW342.32 g/mol
LogP3.05
Rot. Bonds7

About (2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid

(2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid (PubChem CID 118499780) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
PubChem CID118499780
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name(2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(C(F)(F)F)cc1)c1nn[nH]n1
InChIInChI=1S/C15H17F3N4O2/c1-2-3-11(14(23)24)12(13-19-21-22-20-13)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11-12H,2-3,8H2,1H3,(H,23,24)(H,19,20,21,22)/t11-,12-/m0/s1
InChIKeyGNTUCKOMUGIBQQ-RYUDHWBXSA-N
XLogP3.05
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid (CID 118499780) is (2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(C(F)(F)F)cc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid?
The InChIKey is GNTUCKOMUGIBQQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-2-3-11(14(23)24)12(13-19-21-22-20-13)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11-12H,2-3,8H2,1H3,(H,23,24)(H,19,20,21,22)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid?
(2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid has a molecular weight of 342.32 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid is sourced from PubChem (CID 118499780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).