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

C30H35NO5 — CID 23017690

IUPAC3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCOc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1C
InChIInChI=1S/C30H35NO5/c1-20(2)16-27(24-12-14-28(35-4)21(3)17-24)31-30(34)26-18-22(10-11-23(26)13-15-29(32)33)19-36-25-8-6-5-7-9-25/h5-12,14,17-18,20,27H,13,15-16,19H2,1-4H3,(H,31,34)(H,32,33)
InChIKeyYZYXNEKGJISLEM-UHFFFAOYSA-N
MW489.61 g/mol
LogP6.12
Rot. Bonds12

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

3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017690) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017690
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Name3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCOc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1C
InChIInChI=1S/C30H35NO5/c1-20(2)16-27(24-12-14-28(35-4)21(3)17-24)31-30(34)26-18-22(10-11-23(26)13-15-29(32)33)19-36-25-8-6-5-7-9-25/h5-12,14,17-18,20,27H,13,15-16,19H2,1-4H3,(H,31,34)(H,32,33)
InChIKeyYZYXNEKGJISLEM-UHFFFAOYSA-N
XLogP6.12
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017690) is 3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1C.
What is the InChIKey of 3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is YZYXNEKGJISLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-20(2)16-27(24-12-14-28(35-4)21(3)17-24)31-30(34)26-18-22(10-11-23(26)13-15-29(32)33)19-36-25-8-6-5-7-9-25/h5-12,14,17-18,20,27H,13,15-16,19H2,1-4H3,(H,31,34)(H,32,33).
What are the key properties of 3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 489.61 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(4-methoxy-3-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).