4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid

C14H20N4O2S — CID 107475123

IUPAC4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCc1ccc(-c2nnnn2CC(CC(C)(C)C)C(=O)O)s1
InChIInChI=1S/C14H20N4O2S/c1-9-5-6-11(21-9)12-15-16-17-18(12)8-10(13(19)20)7-14(2,3)4/h5-6,10H,7-8H2,1-4H3,(H,19,20)
InChIKeyPSBWLQFOLDATTA-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.85
Rot. Bonds5

About 4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid

4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid (PubChem CID 107475123) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid
PubChem CID107475123
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCc1ccc(-c2nnnn2CC(CC(C)(C)C)C(=O)O)s1
InChIInChI=1S/C14H20N4O2S/c1-9-5-6-11(21-9)12-15-16-17-18(12)8-10(13(19)20)7-14(2,3)4/h5-6,10H,7-8H2,1-4H3,(H,19,20)
InChIKeyPSBWLQFOLDATTA-UHFFFAOYSA-N
XLogP2.85
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid (CID 107475123) is 4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid is Cc1ccc(-c2nnnn2CC(CC(C)(C)C)C(=O)O)s1.
What is the InChIKey of 4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid?
The InChIKey is PSBWLQFOLDATTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-9-5-6-11(21-9)12-15-16-17-18(12)8-10(13(19)20)7-14(2,3)4/h5-6,10H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid?
4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid has a molecular weight of 308.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid is sourced from PubChem (CID 107475123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).