(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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Related Compounds

(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-methyl-3-phenylpropanamide
CID 75503014
1-benzyl-4-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]piperazine
CID 1443719
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(1,2-diphenylethyl)acetamide
CID 18098761
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid
CID 82987859
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
(2S)-2-[(1S)-2-(6-bromo-3-pyridinyl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
CID 140792446
3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 40593730
N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 3193721
(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
CID 25413953
N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine
CID 146657706

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).