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

C13H17N5O2 — CID 118499958

IUPAC(2S)-2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccccn1)c1nn[nH]n1
InChIInChI=1S/C13H17N5O2/c1-2-5-10(13(19)20)11(12-15-17-18-16-12)8-9-6-3-4-7-14-9/h3-4,6-7,10-11H,2,5,8H2,1H3,(H,19,20)(H,15,16,17,18)/t10-,11-/m0/s1
InChIKeyNKVJESYCOGTBDJ-QWRGUYRKSA-N
MW275.31 g/mol
LogP1.42
Rot. Bonds7

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

(2S)-2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118499958) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118499958
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name(2S)-2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccccn1)c1nn[nH]n1
InChIInChI=1S/C13H17N5O2/c1-2-5-10(13(19)20)11(12-15-17-18-16-12)8-9-6-3-4-7-14-9/h3-4,6-7,10-11H,2,5,8H2,1H3,(H,19,20)(H,15,16,17,18)/t10-,11-/m0/s1
InChIKeyNKVJESYCOGTBDJ-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118499958) is (2S)-2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccccn1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is NKVJESYCOGTBDJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-2-5-10(13(19)20)11(12-15-17-18-16-12)8-9-6-3-4-7-14-9/h3-4,6-7,10-11H,2,5,8H2,1H3,(H,19,20)(H,15,16,17,18)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-pyridin-2-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-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118499958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).