3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

C31H37NO4 — CID 10028427

IUPAC3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(Oc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/C31H37NO4/c1-19(2)11-29(25-14-20(3)12-21(4)15-25)32-31(35)28-18-26(9-7-24(28)8-10-30(33)34)36-27-16-22(5)13-23(6)17-27/h7,9,12-19,29H,8,10-11H2,1-6H3,(H,32,35)(H,33,34)/t29-/m1/s1
InChIKeyNEWJJWLCFFPYAA-GDLZYMKVSA-N
MW487.64 g/mol
LogP7.25
Rot. Bonds10

About 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 10028427) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID10028427
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(Oc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/C31H37NO4/c1-19(2)11-29(25-14-20(3)12-21(4)15-25)32-31(35)28-18-26(9-7-24(28)8-10-30(33)34)36-27-16-22(5)13-23(6)17-27/h7,9,12-19,29H,8,10-11H2,1-6H3,(H,32,35)(H,33,34)/t29-/m1/s1
InChIKeyNEWJJWLCFFPYAA-GDLZYMKVSA-N
XLogP7.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 10028427) is 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc(Oc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1.
What is the InChIKey of 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is NEWJJWLCFFPYAA-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37NO4/c1-19(2)11-29(25-14-20(3)12-21(4)15-25)32-31(35)28-18-26(9-7-24(28)8-10-30(33)34)36-27-16-22(5)13-23(6)17-27/h7,9,12-19,29H,8,10-11H2,1-6H3,(H,32,35)(H,33,34)/t29-/m1/s1.
What are the key properties of 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 487.64 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 10028427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).