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

C13H18N6O2S — CID 118499850

IUPAC(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnc(SC)nc1)c1nn[nH]n1
InChIInChI=1S/C13H18N6O2S/c1-3-4-9(12(20)21)10(11-16-18-19-17-11)5-8-6-14-13(22-2)15-7-8/h6-7,9-10H,3-5H2,1-2H3,(H,20,21)(H,16,17,18,19)/t9-,10-/m0/s1
InChIKeyABTWAHGKHLMEMH-UWVGGRQHSA-N
MW322.39 g/mol
LogP1.54
Rot. Bonds8

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

(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118499850) has the molecular formula C13H18N6O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118499850
Molecular FormulaC13H18N6O2S
Molecular Weight322.39 g/mol
Exact Mass322.12
IUPAC Name(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnc(SC)nc1)c1nn[nH]n1
InChIInChI=1S/C13H18N6O2S/c1-3-4-9(12(20)21)10(11-16-18-19-17-11)5-8-6-14-13(22-2)15-7-8/h6-7,9-10H,3-5H2,1-2H3,(H,20,21)(H,16,17,18,19)/t9-,10-/m0/s1
InChIKeyABTWAHGKHLMEMH-UWVGGRQHSA-N
XLogP1.54
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118499850) is (2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cnc(SC)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is ABTWAHGKHLMEMH-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18N6O2S/c1-3-4-9(12(20)21)10(11-16-18-19-17-11)5-8-6-14-13(22-2)15-7-8/h6-7,9-10H,3-5H2,1-2H3,(H,20,21)(H,16,17,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 322.39 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118499850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).