2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid

C26H29N3O8 — CID 67547494

IUPAC2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid
SMILESCCCn1c(COC(=O)c2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(=O)OC)cc2)c1=O
InChIInChI=1S/C26H29N3O8/c1-5-14-28-21(27-29(25(28)34)15-17-6-8-18(9-7-17)22(30)35-4)16-36-23(31)19-10-12-20(13-11-19)37-26(2,3)24(32)33/h6-13H,5,14-16H2,1-4H3,(H,32,33)
InChIKeyDBEWTKMYXLUDRE-UHFFFAOYSA-N
MW511.53 g/mol
LogP2.89
Rot. Bonds11

About 2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid

2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid (PubChem CID 67547494) has the molecular formula C26H29N3O8 and a molecular weight of 511.53 g/mol. Its IUPAC name is 2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid
PubChem CID67547494
Molecular FormulaC26H29N3O8
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Name2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid
SMILESCCCn1c(COC(=O)c2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(=O)OC)cc2)c1=O
InChIInChI=1S/C26H29N3O8/c1-5-14-28-21(27-29(25(28)34)15-17-6-8-18(9-7-17)22(30)35-4)16-36-23(31)19-10-12-20(13-11-19)37-26(2,3)24(32)33/h6-13H,5,14-16H2,1-4H3,(H,32,33)
InChIKeyDBEWTKMYXLUDRE-UHFFFAOYSA-N
XLogP2.89
TPSA138.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic 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-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid (CID 67547494) is 2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid is CCCn1c(COC(=O)c2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(=O)OC)cc2)c1=O.
What is the InChIKey of 2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is DBEWTKMYXLUDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O8/c1-5-14-28-21(27-29(25(28)34)15-17-6-8-18(9-7-17)22(30)35-4)16-36-23(31)19-10-12-20(13-11-19)37-26(2,3)24(32)33/h6-13H,5,14-16H2,1-4H3,(H,32,33).
What are the key properties of 2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 511.53 g/mol, XLogP of 2.89, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 67547494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).