2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid

C23H25N3O5 — CID 67548715

IUPAC2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid
SMILESCc1ccc(Cn2cc([C@H](C)OC(=O)c3ccc(OC(C)(C)C(=O)O)cc3)nn2)cc1
InChIInChI=1S/C23H25N3O5/c1-15-5-7-17(8-6-15)13-26-14-20(24-25-26)16(2)30-21(27)18-9-11-19(12-10-18)31-23(3,4)22(28)29/h5-12,14,16H,13H2,1-4H3,(H,28,29)/t16-/m0/s1
InChIKeyHJCDCDYXESQHSL-INIZCTEOSA-N
MW423.47 g/mol
LogP3.79
Rot. Bonds8

About 2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid

2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid (PubChem CID 67548715) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid
PubChem CID67548715
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid
SMILESCc1ccc(Cn2cc([C@H](C)OC(=O)c3ccc(OC(C)(C)C(=O)O)cc3)nn2)cc1
InChIInChI=1S/C23H25N3O5/c1-15-5-7-17(8-6-15)13-26-14-20(24-25-26)16(2)30-21(27)18-9-11-19(12-10-18)31-23(3,4)22(28)29/h5-12,14,16H,13H2,1-4H3,(H,28,29)/t16-/m0/s1
InChIKeyHJCDCDYXESQHSL-INIZCTEOSA-N
XLogP3.79
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid (CID 67548715) is 2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid is Cc1ccc(Cn2cc([C@H](C)OC(=O)c3ccc(OC(C)(C)C(=O)O)cc3)nn2)cc1.
What is the InChIKey of 2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid?
The InChIKey is HJCDCDYXESQHSL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15-5-7-17(8-6-15)13-26-14-20(24-25-26)16(2)30-21(27)18-9-11-19(12-10-18)31-23(3,4)22(28)29/h5-12,14,16H,13H2,1-4H3,(H,28,29)/t16-/m0/s1.
What are the key properties of 2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid?
2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid has a molecular weight of 423.47 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid is sourced from PubChem (CID 67548715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).