3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

C29H33NO5 — CID 23017359

IUPAC3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCOc1cccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIInChI=1S/C29H33NO5/c1-20(2)16-27(23-8-7-11-25(18-23)34-3)30-29(33)26-17-21(12-13-22(26)14-15-28(31)32)19-35-24-9-5-4-6-10-24/h4-13,17-18,20,27H,14-16,19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyHQKJWIPMGGAVGS-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.81
Rot. Bonds12

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

3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017359) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017359
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCOc1cccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIInChI=1S/C29H33NO5/c1-20(2)16-27(23-8-7-11-25(18-23)34-3)30-29(33)26-17-21(12-13-22(26)14-15-28(31)32)19-35-24-9-5-4-6-10-24/h4-13,17-18,20,27H,14-16,19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyHQKJWIPMGGAVGS-UHFFFAOYSA-N
XLogP5.81
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017359) is 3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is COc1cccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is HQKJWIPMGGAVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-20(2)16-27(23-8-7-11-25(18-23)34-3)30-29(33)26-17-21(12-13-22(26)14-15-28(31)32)19-35-24-9-5-4-6-10-24/h4-13,17-18,20,27H,14-16,19H2,1-3H3,(H,30,33)(H,31,32).
What are the key properties of 3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 475.59 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(3-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).