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

C13H18N6O2 — CID 118506032

IUPAC(2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cccc(N)n1)c1nn[nH]n1
InChIInChI=1S/C13H18N6O2/c1-2-4-9(13(20)21)10(12-16-18-19-17-12)7-8-5-3-6-11(14)15-8/h3,5-6,9-10H,2,4,7H2,1H3,(H2,14,15)(H,20,21)(H,16,17,18,19)/t9-,10-/m0/s1
InChIKeyKAHVVHGDTHYYIY-UWVGGRQHSA-N
MW290.33 g/mol
LogP1.00
Rot. Bonds7

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

(2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506032) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506032
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name(2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cccc(N)n1)c1nn[nH]n1
InChIInChI=1S/C13H18N6O2/c1-2-4-9(13(20)21)10(12-16-18-19-17-12)7-8-5-3-6-11(14)15-8/h3,5-6,9-10H,2,4,7H2,1H3,(H2,14,15)(H,20,21)(H,16,17,18,19)/t9-,10-/m0/s1
InChIKeyKAHVVHGDTHYYIY-UWVGGRQHSA-N
XLogP1.00
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506032) is (2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cccc(N)n1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is KAHVVHGDTHYYIY-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-2-4-9(13(20)21)10(12-16-18-19-17-12)7-8-5-3-6-11(14)15-8/h3,5-6,9-10H,2,4,7H2,1H3,(H2,14,15)(H,20,21)(H,16,17,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 290.33 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).