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

C30H34FNO4 — CID 23016850

IUPAC3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(F)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H34FNO4/c1-19(2)12-28(24-14-20(3)13-21(4)15-24)32-30(35)27-16-22(8-9-23(27)10-11-29(33)34)18-36-26-7-5-6-25(31)17-26/h5-9,13-17,19,28H,10-12,18H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyJZCWPRMKQDJDBN-UHFFFAOYSA-N
MW491.60 g/mol
LogP6.56
Rot. Bonds11

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

3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid (PubChem CID 23016850) has the molecular formula C30H34FNO4 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid
PubChem CID23016850
Molecular FormulaC30H34FNO4
Molecular Weight491.60 g/mol
Exact Mass491.25
IUPAC Name3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(F)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H34FNO4/c1-19(2)12-28(24-14-20(3)13-21(4)15-24)32-30(35)27-16-22(8-9-23(27)10-11-29(33)34)18-36-26-7-5-6-25(31)17-26/h5-9,13-17,19,28H,10-12,18H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyJZCWPRMKQDJDBN-UHFFFAOYSA-N
XLogP6.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid (CID 23016850) is 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid is Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(F)c3)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid?
The InChIKey is JZCWPRMKQDJDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FNO4/c1-19(2)12-28(24-14-20(3)13-21(4)15-24)32-30(35)27-16-22(8-9-23(27)10-11-29(33)34)18-36-26-7-5-6-25(31)17-26/h5-9,13-17,19,28H,10-12,18H2,1-4H3,(H,32,35)(H,33,34).
What are the key properties of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid?
3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid has a molecular weight of 491.60 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3-fluorophenoxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 23016850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).