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

C13H17N5O2 — CID 118505977

IUPAC(2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccncc1)c1nn[nH]n1
InChIInChI=1S/C13H17N5O2/c1-2-3-10(13(19)20)11(12-15-17-18-16-12)8-9-4-6-14-7-5-9/h4-7,10-11H,2-3,8H2,1H3,(H,19,20)(H,15,16,17,18)/t10-,11-/m0/s1
InChIKeyRMISKJBELKWUDA-QWRGUYRKSA-N
MW275.31 g/mol
LogP1.42
Rot. Bonds7

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

(2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118505977) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118505977
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name(2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccncc1)c1nn[nH]n1
InChIInChI=1S/C13H17N5O2/c1-2-3-10(13(19)20)11(12-15-17-18-16-12)8-9-4-6-14-7-5-9/h4-7,10-11H,2-3,8H2,1H3,(H,19,20)(H,15,16,17,18)/t10-,11-/m0/s1
InChIKeyRMISKJBELKWUDA-QWRGUYRKSA-N
XLogP1.42
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(1S)-2-(6-aminopyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499826
(2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499840
4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499843
2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499931
(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
CID 118499937
(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
CID 118499939
2-[[5-[(2S,3R)-3-carboxy-4,4-dimethyl-2-(2H-tetrazol-5-yl)pentyl]pyridin-2-yl]amino]ethylazanium;2,2,2-trifluoroacetate
CID 118499965
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-ylpyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
CID 118499983
(2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate
CID 118499986
(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506130
(2S)-2-[(1S)-2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506148
(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506188

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118505977) is (2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccncc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is RMISKJBELKWUDA-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-2-3-10(13(19)20)11(12-15-17-18-16-12)8-9-4-6-14-7-5-9/h4-7,10-11H,2-3,8H2,1H3,(H,19,20)(H,15,16,17,18)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118505977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).