2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C15H22N6O3 — CID 118499841

IUPAC2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1
InChIInChI=1S/C15H22N6O3/c1-2-3-11(15(23)24)12(14-18-20-21-19-14)8-10-4-5-13(17-9-10)16-6-7-22/h4-5,9,11-12,22H,2-3,6-8H2,1H3,(H,16,17)(H,23,24)(H,18,19,20,21)/t11?,12-/m0/s1
InChIKeySAABTWMPIGYNPA-KIYNQFGBSA-N
MW334.38 g/mol
LogP0.83
Rot. Bonds10

About 2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118499841) has the molecular formula C15H22N6O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118499841
Molecular FormulaC15H22N6O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1
InChIInChI=1S/C15H22N6O3/c1-2-3-11(15(23)24)12(14-18-20-21-19-14)8-10-4-5-13(17-9-10)16-6-7-22/h4-5,9,11-12,22H,2-3,6-8H2,1H3,(H,16,17)(H,23,24)(H,18,19,20,21)/t11?,12-/m0/s1
InChIKeySAABTWMPIGYNPA-KIYNQFGBSA-N
XLogP0.83
TPSA136.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of 2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118499841) is 2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for 2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for 2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1.
What is the InChIKey of 2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is SAABTWMPIGYNPA-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H22N6O3/c1-2-3-11(15(23)24)12(14-18-20-21-19-14)8-10-4-5-13(17-9-10)16-6-7-22/h4-5,9,11-12,22H,2-3,6-8H2,1H3,(H,16,17)(H,23,24)(H,18,19,20,21)/t11?,12-/m0/s1.
What are the key properties of 2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 334.38 g/mol, XLogP of 0.83, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118499841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).