3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid

C36H35NO6 — CID 23508894

IUPAC3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid
SMILESCCC(C)c1ccc(C(=O)CC(C(=O)c2ccc(C(=O)NCCC(=O)O)cc2)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C36H35NO6/c1-3-24(2)25-12-14-26(15-13-25)33(38)23-32(29-8-7-11-31(22-29)43-30-9-5-4-6-10-30)35(41)27-16-18-28(19-17-27)36(42)37-21-20-34(39)40/h4-19,22,24,32H,3,20-21,23H2,1-2H3,(H,37,42)(H,39,40)
InChIKeyLNEXRUYFYAWVBG-UHFFFAOYSA-N
MW577.68 g/mol
LogP7.44
Rot. Bonds14

About 3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid

3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid (PubChem CID 23508894) has the molecular formula C36H35NO6 and a molecular weight of 577.68 g/mol. Its IUPAC name is 3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid
PubChem CID23508894
Molecular FormulaC36H35NO6
Molecular Weight577.68 g/mol
Exact Mass577.25
IUPAC Name3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid
SMILESCCC(C)c1ccc(C(=O)CC(C(=O)c2ccc(C(=O)NCCC(=O)O)cc2)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C36H35NO6/c1-3-24(2)25-12-14-26(15-13-25)33(38)23-32(29-8-7-11-31(22-29)43-30-9-5-4-6-10-30)35(41)27-16-18-28(19-17-27)36(42)37-21-20-34(39)40/h4-19,22,24,32H,3,20-21,23H2,1-2H3,(H,37,42)(H,39,40)
InChIKeyLNEXRUYFYAWVBG-UHFFFAOYSA-N
XLogP7.44
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid (CID 23508894) is 3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid is CCC(C)c1ccc(C(=O)CC(C(=O)c2ccc(C(=O)NCCC(=O)O)cc2)c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid?
The InChIKey is LNEXRUYFYAWVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO6/c1-3-24(2)25-12-14-26(15-13-25)33(38)23-32(29-8-7-11-31(22-29)43-30-9-5-4-6-10-30)35(41)27-16-18-28(19-17-27)36(42)37-21-20-34(39)40/h4-19,22,24,32H,3,20-21,23H2,1-2H3,(H,37,42)(H,39,40).
What are the key properties of 3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid?
3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid has a molecular weight of 577.68 g/mol, XLogP of 7.44, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23508894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).