3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid

C21H25NO4 — CID 5038463

IUPAC3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NC(=O)C(CC)c2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-3-18(15-8-6-5-7-9-15)21(25)22-19(14-20(23)24)16-10-12-17(13-11-16)26-4-2/h5-13,18-19H,3-4,14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeySQHAZDASRNOZBN-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.91
Rot. Bonds9

About 3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid

3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid (PubChem CID 5038463) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid
PubChem CID5038463
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NC(=O)C(CC)c2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-3-18(15-8-6-5-7-9-15)21(25)22-19(14-20(23)24)16-10-12-17(13-11-16)26-4-2/h5-13,18-19H,3-4,14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeySQHAZDASRNOZBN-UHFFFAOYSA-N
XLogP3.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid?
The IUPAC name of 3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid (CID 5038463) is 3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid.
What is the SMILES notation for 3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid?
The canonical SMILES for 3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid is CCOc1ccc(C(CC(=O)O)NC(=O)C(CC)c2ccccc2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid?
The InChIKey is SQHAZDASRNOZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-18(15-8-6-5-7-9-15)21(25)22-19(14-20(23)24)16-10-12-17(13-11-16)26-4-2/h5-13,18-19H,3-4,14H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid?
3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid is sourced from PubChem (CID 5038463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).