3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

C33H33N3O5 — CID 69427761

IUPAC3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
SMILESCCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccccn1
InChIInChI=1S/C33H33N3O5/c1-2-41-30-17-8-3-11-24(30)18-21-36(22-19-31(37)38)33(40)29-16-7-5-14-27(29)26-13-4-6-15-28(26)32(39)35-23-25-12-9-10-20-34-25/h3-17,20H,2,18-19,21-23H2,1H3,(H,35,39)(H,37,38)
InChIKeyDKQUJPUQNQLTAI-UHFFFAOYSA-N
MW551.64 g/mol
LogP5.24
Rot. Bonds13

About 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 69427761) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
PubChem CID69427761
Molecular FormulaC33H33N3O5
Molecular Weight551.64 g/mol
Exact Mass551.24
IUPAC Name3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
SMILESCCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccccn1
InChIInChI=1S/C33H33N3O5/c1-2-41-30-17-8-3-11-24(30)18-21-36(22-19-31(37)38)33(40)29-16-7-5-14-27(29)26-13-4-6-15-28(26)32(39)35-23-25-12-9-10-20-34-25/h3-17,20H,2,18-19,21-23H2,1H3,(H,35,39)(H,37,38)
InChIKeyDKQUJPUQNQLTAI-UHFFFAOYSA-N
XLogP5.24
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[2-[(2-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid
CID 69430957
3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69428332
3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
CID 69430270
3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69427382
3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428331
3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69430191
3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69434193
3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69432834
3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid
CID 69427660
3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
CID 69429042
3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 23079117
3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69430026

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (CID 69427761) is 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is CCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccccn1.
What is the InChIKey of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is DKQUJPUQNQLTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O5/c1-2-41-30-17-8-3-11-24(30)18-21-36(22-19-31(37)38)33(40)29-16-7-5-14-27(29)26-13-4-6-15-28(26)32(39)35-23-25-12-9-10-20-34-25/h3-17,20H,2,18-19,21-23H2,1H3,(H,35,39)(H,37,38).
What are the key properties of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 551.64 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69427761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).