3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid

C22H25NO6 — CID 108807225

IUPAC3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid
SMILESCCc1ccc(OCCC(=O)NC(Cc2ccc(OC(C)=O)cc2)C(=O)O)cc1
InChIInChI=1S/C22H25NO6/c1-3-16-4-8-18(9-5-16)28-13-12-21(25)23-20(22(26)27)14-17-6-10-19(11-7-17)29-15(2)24/h4-11,20H,3,12-14H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyVBFHEFZONBUMEP-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.76
Rot. Bonds10

About 3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid

3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid (PubChem CID 108807225) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid
PubChem CID108807225
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid
SMILESCCc1ccc(OCCC(=O)NC(Cc2ccc(OC(C)=O)cc2)C(=O)O)cc1
InChIInChI=1S/C22H25NO6/c1-3-16-4-8-18(9-5-16)28-13-12-21(25)23-20(22(26)27)14-17-6-10-19(11-7-17)29-15(2)24/h4-11,20H,3,12-14H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyVBFHEFZONBUMEP-UHFFFAOYSA-N
XLogP2.76
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid
CID 108802907
3-(4-acetyloxyphenyl)-2-[3-(2-chlorophenoxy)propanoylamino]propanoic acid
CID 108802284
2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 23218299
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398
3-(4-ethylphenoxy)-N-[1-(4-ethylphenyl)ethyl]propanamide
CID 108795767
3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid
CID 108807119
2-[3-(4-methoxyphenoxy)propanoylamino]pentanoic acid
CID 43630645
ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 89233944
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927074
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
(2R)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927075
2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 14171592

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid?
The IUPAC name of 3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid (CID 108807225) is 3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid?
The canonical SMILES for 3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid is CCc1ccc(OCCC(=O)NC(Cc2ccc(OC(C)=O)cc2)C(=O)O)cc1.
What is the InChIKey of 3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid?
The InChIKey is VBFHEFZONBUMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-3-16-4-8-18(9-5-16)28-13-12-21(25)23-20(22(26)27)14-17-6-10-19(11-7-17)29-15(2)24/h4-11,20H,3,12-14H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid?
3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid has a molecular weight of 399.44 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 108807225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).