2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid

C13H16N4O2 — CID 107045075

IUPAC2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid
SMILESCc1ccc(CC(Cc2nnn(C)n2)C(=O)O)cc1
InChIInChI=1S/C13H16N4O2/c1-9-3-5-10(6-4-9)7-11(13(18)19)8-12-14-16-17(2)15-12/h3-6,11H,7-8H2,1-2H3,(H,18,19)
InChIKeyUSJIWNQVSLREQG-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.00
Rot. Bonds5

About 2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid

2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid (PubChem CID 107045075) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid
PubChem CID107045075
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid
SMILESCc1ccc(CC(Cc2nnn(C)n2)C(=O)O)cc1
InChIInChI=1S/C13H16N4O2/c1-9-3-5-10(6-4-9)7-11(13(18)19)8-12-14-16-17(2)15-12/h3-6,11H,7-8H2,1-2H3,(H,18,19)
InChIKeyUSJIWNQVSLREQG-UHFFFAOYSA-N
XLogP1.00
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
CID 79418377
1-(4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanol
CID 107045900
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
[4-(4-methylphenyl)-1-(2-methyltetrazol-5-yl)butan-2-yl]hydrazine
CID 107066767
2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid
CID 107051992
1-(4-methylphenyl)sulfanyl-3-(2-methyltetrazol-5-yl)propan-2-amine
CID 107049663
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
2-formamido-3-(2-methyltetrazol-5-yl)propanoic acid
CID 107043216
4-methyl-2-[(4-methylphenyl)methyl]heptanoic acid
CID 63401940
3-(2-methyltetrazol-5-yl)propanoic acid
CID 22069179
2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 83066056

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid?
The IUPAC name of 2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid (CID 107045075) is 2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid is Cc1ccc(CC(Cc2nnn(C)n2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid?
The InChIKey is USJIWNQVSLREQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-3-5-10(6-4-9)7-11(13(18)19)8-12-14-16-17(2)15-12/h3-6,11H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid?
2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid is sourced from PubChem (CID 107045075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).