3-[4-[(3-cyanophenoxy)methyl]-2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid

C30H32N2O4 — CID 23017600

IUPAC3-[4-[(3-cyanophenoxy)methyl]-2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cccc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H32N2O4/c1-20(2)14-28(25-8-4-6-21(3)15-25)32-30(35)27-17-23(10-11-24(27)12-13-29(33)34)19-36-26-9-5-7-22(16-26)18-31/h4-11,15-17,20,28H,12-14,19H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyPZUIPRHJTPPKCO-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.98
Rot. Bonds11

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

3-[4-[(3-cyanophenoxy)methyl]-2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid (PubChem CID 23017600) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[4-[(3-cyanophenoxy)methyl]-2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-cyanophenoxy)methyl]-2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid
PubChem CID23017600
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name3-[4-[(3-cyanophenoxy)methyl]-2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cccc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H32N2O4/c1-20(2)14-28(25-8-4-6-21(3)15-25)32-30(35)27-17-23(10-11-24(27)12-13-29(33)34)19-36-26-9-5-7-22(16-26)18-31/h4-11,15-17,20,28H,12-14,19H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyPZUIPRHJTPPKCO-UHFFFAOYSA-N
XLogP5.98
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-cyanophenoxy)methyl]-2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-cyanophenoxy)methyl]-2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid (CID 23017600) is 3-[4-[(3-cyanophenoxy)methyl]-2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-cyanophenoxy)methyl]-2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-cyanophenoxy)methyl]-2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid is Cc1cccc(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-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is PZUIPRHJTPPKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-20(2)14-28(25-8-4-6-21(3)15-25)32-30(35)27-17-23(10-11-24(27)12-13-29(33)34)19-36-26-9-5-7-22(16-26)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-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid?
3-[4-[(3-cyanophenoxy)methyl]-2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 484.60 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-cyanophenoxy)methyl]-2-[[3-methyl-1-(3-methylphenyl)butyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 23017600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).