(2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C14H17FN4O2 — CID 118499875

IUPAC(2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccccc1F)c1nn[nH]n1
InChIInChI=1S/C14H17FN4O2/c1-2-5-10(14(20)21)11(13-16-18-19-17-13)8-9-6-3-4-7-12(9)15/h3-4,6-7,10-11H,2,5,8H2,1H3,(H,20,21)(H,16,17,18,19)/t10-,11-/m0/s1
InChIKeyVDVXECLMRLDRII-QWRGUYRKSA-N
MW292.31 g/mol
LogP2.17
Rot. Bonds7

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

(2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118499875) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118499875
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name(2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccccc1F)c1nn[nH]n1
InChIInChI=1S/C14H17FN4O2/c1-2-5-10(14(20)21)11(13-16-18-19-17-13)8-9-6-3-4-7-12(9)15/h3-4,6-7,10-11H,2,5,8H2,1H3,(H,20,21)(H,16,17,18,19)/t10-,11-/m0/s1
InChIKeyVDVXECLMRLDRII-QWRGUYRKSA-N
XLogP2.17
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid
CID 57294129
(2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 118499780
2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 118499781
2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499876
(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 118499913
(2S)-2-[(1S)-2-[4-(aminomethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118499949
2-[(1S)-2-[4-(aminomethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118499950
(2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118505962
(2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)pentanoic acid
CID 118505966
(2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118506024
(2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506048
(2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118506087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118499875) is (2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccccc1F)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is VDVXECLMRLDRII-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-2-5-10(14(20)21)11(13-16-18-19-17-13)8-9-6-3-4-7-12(9)15/h3-4,6-7,10-11H,2,5,8H2,1H3,(H,20,21)(H,16,17,18,19)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 292.31 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118499875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).