(2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid

C9H16N4O3 — CID 144957467

IUPAC(2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid
SMILESCOCCCC[C@@H](Cc1nn[nH]n1)C(=O)O
InChIInChI=1S/C9H16N4O3/c1-16-5-3-2-4-7(9(14)15)6-8-10-12-13-11-8/h7H,2-6H2,1H3,(H,14,15)(H,10,11,12,13)/t7-/m0/s1
InChIKeyTUNFSCYLJSYDSL-ZETCQYMHSA-N
MW228.25 g/mol
LogP0.26
Rot. Bonds8

About (2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid

(2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid (PubChem CID 144957467) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid
PubChem CID144957467
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name(2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid
SMILESCOCCCC[C@@H](Cc1nn[nH]n1)C(=O)O
InChIInChI=1S/C9H16N4O3/c1-16-5-3-2-4-7(9(14)15)6-8-10-12-13-11-8/h7H,2-6H2,1H3,(H,14,15)(H,10,11,12,13)/t7-/m0/s1
InChIKeyTUNFSCYLJSYDSL-ZETCQYMHSA-N
XLogP0.26
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid
CID 104648514
2-(2-methoxyethyl)-8-methylnonanoic acid
CID 134561525
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563
2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428
5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2H-tetrazole
CID 104564181
4-(4-methylphenyl)piperidin-3-ol;2-(2H-tetrazol-5-ylmethyl)pentanoic acid
CID 144957671
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181430
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-tetrazol-5-yl)propanoate
CID 139887175
2-(2-methoxyethyl)butanedioic acid
CID 13255587
tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate
CID 118498996
2-(aminomethyl)-4-methoxybutanoic acid;hydrochloride
CID 66545696
6-amino-2-[3-(2-methoxyethoxy)propyl]hexanoic acid
CID 103416672

Frequently Asked Questions

What is the IUPAC name of (2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid?
The IUPAC name of (2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid (CID 144957467) is (2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid.
What is the SMILES notation for (2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid?
The canonical SMILES for (2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid is COCCCC[C@@H](Cc1nn[nH]n1)C(=O)O.
What is the InChIKey of (2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid?
The InChIKey is TUNFSCYLJSYDSL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-16-5-3-2-4-7(9(14)15)6-8-10-12-13-11-8/h7H,2-6H2,1H3,(H,14,15)(H,10,11,12,13)/t7-/m0/s1.
What are the key properties of (2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid?
(2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid has a molecular weight of 228.25 g/mol, XLogP of 0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid is sourced from PubChem (CID 144957467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).