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

C30H29NO4 — CID 69059462

IUPAC3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(Oc2ccc(CCC(=O)O)c(C(=O)N[C@H](C)c3cccc4ccccc34)c2)c1
InChIInChI=1S/C30H29NO4/c1-19-15-20(2)17-25(16-19)35-24-13-11-23(12-14-29(32)33)28(18-24)30(34)31-21(3)26-10-6-8-22-7-4-5-9-27(22)26/h4-11,13,15-18,21H,12,14H2,1-3H3,(H,31,34)(H,32,33)/t21-/m1/s1
InChIKeyFYZULWNAKZSXQH-OAQYLSRUSA-N
MW467.57 g/mol
LogP6.76
Rot. Bonds8

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

3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid (PubChem CID 69059462) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid
PubChem CID69059462
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(Oc2ccc(CCC(=O)O)c(C(=O)N[C@H](C)c3cccc4ccccc34)c2)c1
InChIInChI=1S/C30H29NO4/c1-19-15-20(2)17-25(16-19)35-24-13-11-23(12-14-29(32)33)28(18-24)30(34)31-21(3)26-10-6-8-22-7-4-5-9-27(22)26/h4-11,13,15-18,21H,12,14H2,1-3H3,(H,31,34)(H,32,33)/t21-/m1/s1
InChIKeyFYZULWNAKZSXQH-OAQYLSRUSA-N
XLogP6.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.76
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-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid (CID 69059462) is 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc(Oc2ccc(CCC(=O)O)c(C(=O)N[C@H](C)c3cccc4ccccc34)c2)c1.
What is the InChIKey of 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is FYZULWNAKZSXQH-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H29NO4/c1-19-15-20(2)17-25(16-19)35-24-13-11-23(12-14-29(32)33)28(18-24)30(34)31-21(3)26-10-6-8-22-7-4-5-9-27(22)26/h4-11,13,15-18,21H,12,14H2,1-3H3,(H,31,34)(H,32,33)/t21-/m1/s1.
What are the key properties of 3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid?
3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 467.57 g/mol, XLogP of 6.76, 8 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-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 69059462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).