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

C13H18N6O4S — CID 118499897

IUPAC(2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnc(S(C)(=O)=O)nc1)c1nn[nH]n1
InChIInChI=1S/C13H18N6O4S/c1-3-4-9(12(20)21)10(11-16-18-19-17-11)5-8-6-14-13(15-7-8)24(2,22)23/h6-7,9-10H,3-5H2,1-2H3,(H,20,21)(H,16,17,18,19)/t9-,10-/m0/s1
InChIKeyLOLNBJUUTWCQDB-UWVGGRQHSA-N
MW354.39 g/mol
LogP0.22
Rot. Bonds8

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

(2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118499897) has the molecular formula C13H18N6O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118499897
Molecular FormulaC13H18N6O4S
Molecular Weight354.39 g/mol
Exact Mass354.11
IUPAC Name(2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnc(S(C)(=O)=O)nc1)c1nn[nH]n1
InChIInChI=1S/C13H18N6O4S/c1-3-4-9(12(20)21)10(11-16-18-19-17-11)5-8-6-14-13(15-7-8)24(2,22)23/h6-7,9-10H,3-5H2,1-2H3,(H,20,21)(H,16,17,18,19)/t9-,10-/m0/s1
InChIKeyLOLNBJUUTWCQDB-UWVGGRQHSA-N
XLogP0.22
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499850
2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499851
(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499884
2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499886
2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499898
(2S,3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118499901
2-[2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123273588
2-[2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123488737
4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 123866526
(3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264858
(3S)-3-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264862
(3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid
CID 129273481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118499897) is (2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cnc(S(C)(=O)=O)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is LOLNBJUUTWCQDB-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18N6O4S/c1-3-4-9(12(20)21)10(11-16-18-19-17-11)5-8-6-14-13(15-7-8)24(2,22)23/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-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 354.39 g/mol, XLogP of 0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(2-methylsulfonylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118499897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).