(2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid

C18H26N4O2 — CID 118499914

IUPAC(2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccccc1)c1nnnn1C(C)(C)C
InChIInChI=1S/C18H26N4O2/c1-5-9-14(17(23)24)15(12-13-10-7-6-8-11-13)16-19-20-21-22(16)18(2,3)4/h6-8,10-11,14-15H,5,9,12H2,1-4H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyUWRRYJNJHOSHRE-GJZGRUSLSA-N
MW330.43 g/mol
LogP3.26
Rot. Bonds7

About (2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid

(2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid (PubChem CID 118499914) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid
PubChem CID118499914
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccccc1)c1nnnn1C(C)(C)C
InChIInChI=1S/C18H26N4O2/c1-5-9-14(17(23)24)15(12-13-10-7-6-8-11-13)16-19-20-21-22(16)18(2,3)4/h6-8,10-11,14-15H,5,9,12H2,1-4H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyUWRRYJNJHOSHRE-GJZGRUSLSA-N
XLogP3.26
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid (CID 118499914) is (2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccccc1)c1nnnn1C(C)(C)C.
What is the InChIKey of (2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid?
The InChIKey is UWRRYJNJHOSHRE-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-5-9-14(17(23)24)15(12-13-10-7-6-8-11-13)16-19-20-21-22(16)18(2,3)4/h6-8,10-11,14-15H,5,9,12H2,1-4H3,(H,23,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid?
(2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid has a molecular weight of 330.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid is sourced from PubChem (CID 118499914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).