2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid

C26H27NO4 — CID 91349779

IUPAC2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CC(NC(=O)Cc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C26H27NO4/c1-26(2,25(29)30)31-22-15-13-20(14-16-22)17-23(21-11-7-4-8-12-21)27-24(28)18-19-9-5-3-6-10-19/h3-16,23H,17-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyLDSUQAYEUHGFLA-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.57
Rot. Bonds9

About 2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid

2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid (PubChem CID 91349779) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid
PubChem CID91349779
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CC(NC(=O)Cc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C26H27NO4/c1-26(2,25(29)30)31-22-15-13-20(14-16-22)17-23(21-11-7-4-8-12-21)27-24(28)18-19-9-5-3-6-10-19/h3-16,23H,17-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyLDSUQAYEUHGFLA-UHFFFAOYSA-N
XLogP4.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid (CID 91349779) is 2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid is CC(C)(Oc1ccc(CC(NC(=O)Cc2ccccc2)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid?
The InChIKey is LDSUQAYEUHGFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-26(2,25(29)30)31-22-15-13-20(14-16-22)17-23(21-11-7-4-8-12-21)27-24(28)18-19-9-5-3-6-10-19/h3-16,23H,17-18H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid?
2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid has a molecular weight of 417.51 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 91349779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).