(2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C20H24N6O2 — CID 118506045

IUPAC(2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2cnc(C)c(C)n2)cc1)c1nn[nH]n1
InChIInChI=1S/C20H24N6O2/c1-4-5-16(20(27)28)17(19-23-25-26-24-19)10-14-6-8-15(9-7-14)18-11-21-12(2)13(3)22-18/h6-9,11,16-17H,4-5,10H2,1-3H3,(H,27,28)(H,23,24,25,26)/t16-,17-/m0/s1
InChIKeyKIDVBKHKOSSGKA-IRXDYDNUSA-N
MW380.45 g/mol
LogP3.10
Rot. Bonds8

About (2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506045) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506045
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2cnc(C)c(C)n2)cc1)c1nn[nH]n1
InChIInChI=1S/C20H24N6O2/c1-4-5-16(20(27)28)17(19-23-25-26-24-19)10-14-6-8-15(9-7-14)18-11-21-12(2)13(3)22-18/h6-9,11,16-17H,4-5,10H2,1-3H3,(H,27,28)(H,23,24,25,26)/t16-,17-/m0/s1
InChIKeyKIDVBKHKOSSGKA-IRXDYDNUSA-N
XLogP3.10
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid
CID 71453681
2-[4-[4-(6-Carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid
CID 71459046
(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate
CID 118499908
(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
CID 118499937
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-ylpyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
CID 118499983
(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506188
5-[6-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 123491883
2-[2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123737870
(2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate
CID 129240189
(2S)-2-[(1S)-2-(5-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 171928354
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid
CID 171931314
(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid
CID 171931573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506045) is (2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2cnc(C)c(C)n2)cc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is KIDVBKHKOSSGKA-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-4-5-16(20(27)28)17(19-23-25-26-24-19)10-14-6-8-15(9-7-14)18-11-21-12(2)13(3)22-18/h6-9,11,16-17H,4-5,10H2,1-3H3,(H,27,28)(H,23,24,25,26)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 380.45 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[4-(5,6-dimethylpyrazin-2-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).