3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

C30H32N2O5 — CID 23017339

IUPAC3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCOc1cccc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H32N2O5/c1-20(2)14-28(24-7-5-8-25(17-24)36-3)32-30(35)27-16-22(10-11-23(27)12-13-29(33)34)19-37-26-9-4-6-21(15-26)18-31/h4-11,15-17,20,28H,12-14,19H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyGDWMTIHMWHKREU-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.68
Rot. Bonds12

About 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 23017339) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID23017339
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCOc1cccc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H32N2O5/c1-20(2)14-28(24-7-5-8-25(17-24)36-3)32-30(35)27-16-22(10-11-23(27)12-13-29(33)34)19-37-26-9-4-6-21(15-26)18-31/h4-11,15-17,20,28H,12-14,19H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyGDWMTIHMWHKREU-UHFFFAOYSA-N
XLogP5.68
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]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 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 23017339) is 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is COc1cccc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is GDWMTIHMWHKREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-20(2)14-28(24-7-5-8-25(17-24)36-3)32-30(35)27-16-22(10-11-23(27)12-13-29(33)34)19-37-26-9-4-6-21(15-26)18-31/h4-11,15-17,20,28H,12-14,19H2,1-3H3,(H,32,35)(H,33,34).
What are the key properties of 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 500.60 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 23017339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).