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

C18H22N6O2 — CID 118506594

IUPAC(2S)-2-[(1S)-2-[4-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(-c2cnn(C)c2)cc1)c1nn[nH]n1
InChIInChI=1S/C18H22N6O2/c1-3-4-15(18(25)26)16(17-20-22-23-21-17)9-12-5-7-13(8-6-12)14-10-19-24(2)11-14/h5-8,10-11,15-16H,3-4,9H2,1-2H3,(H,25,26)(H,20,21,22,23)/t15?,16-/m0/s1
InChIKeyVTNFMXHXEITENA-LYKKTTPLSA-N
MW354.41 g/mol
LogP2.43
Rot. Bonds8

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

(2S)-2-[(1S)-2-[4-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506594) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[4-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506594
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name(2S)-2-[(1S)-2-[4-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(-c2cnn(C)c2)cc1)c1nn[nH]n1
InChIInChI=1S/C18H22N6O2/c1-3-4-15(18(25)26)16(17-20-22-23-21-17)9-12-5-7-13(8-6-12)14-10-19-24(2)11-14/h5-8,10-11,15-16H,3-4,9H2,1-2H3,(H,25,26)(H,20,21,22,23)/t15?,16-/m0/s1
InChIKeyVTNFMXHXEITENA-LYKKTTPLSA-N
XLogP2.43
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[4-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506594) is (2S)-2-[(1S)-2-[4-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[4-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[4-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)[C@H](Cc1ccc(-c2cnn(C)c2)cc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[4-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is VTNFMXHXEITENA-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-3-4-15(18(25)26)16(17-20-22-23-21-17)9-12-5-7-13(8-6-12)14-10-19-24(2)11-14/h5-8,10-11,15-16H,3-4,9H2,1-2H3,(H,25,26)(H,20,21,22,23)/t15?,16-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[4-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[4-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.43, 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-(1-methylpyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).