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

C30H35NO4 — CID 23017080

IUPAC3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H35NO4/c1-20(2)14-28(25-16-21(3)15-22(4)17-25)31-30(34)27-18-23(10-11-24(27)12-13-29(32)33)19-35-26-8-6-5-7-9-26/h5-11,15-18,20,28H,12-14,19H2,1-4H3,(H,31,34)(H,32,33)
InChIKeyALKDPZDQOKEMAM-UHFFFAOYSA-N
MW473.61 g/mol
LogP6.42
Rot. Bonds11

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

3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017080) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017080
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H35NO4/c1-20(2)14-28(25-16-21(3)15-22(4)17-25)31-30(34)27-18-23(10-11-24(27)12-13-29(32)33)19-35-26-8-6-5-7-9-26/h5-11,15-18,20,28H,12-14,19H2,1-4H3,(H,31,34)(H,32,33)
InChIKeyALKDPZDQOKEMAM-UHFFFAOYSA-N
XLogP6.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.42
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-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017080) is 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is ALKDPZDQOKEMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-20(2)14-28(25-16-21(3)15-22(4)17-25)31-30(34)27-18-23(10-11-24(27)12-13-29(32)33)19-35-26-8-6-5-7-9-26/h5-11,15-18,20,28H,12-14,19H2,1-4H3,(H,31,34)(H,32,33).
What are the key properties of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 473.61 g/mol, XLogP of 6.42, 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-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).