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

C20H20ClNO6 — CID 108802907

IUPAC3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid
SMILESCC(=O)Oc1ccc(CC(NC(=O)CCOc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C20H20ClNO6/c1-13(23)28-17-6-2-14(3-7-17)12-18(20(25)26)22-19(24)10-11-27-16-8-4-15(21)5-9-16/h2-9,18H,10-12H2,1H3,(H,22,24)(H,25,26)
InChIKeyZUMNECSSSQIEBY-UHFFFAOYSA-N
MW405.83 g/mol
LogP2.85
Rot. Bonds9

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

3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid (PubChem CID 108802907) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is 3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid
PubChem CID108802907
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Name3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid
SMILESCC(=O)Oc1ccc(CC(NC(=O)CCOc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C20H20ClNO6/c1-13(23)28-17-6-2-14(3-7-17)12-18(20(25)26)22-19(24)10-11-27-16-8-4-15(21)5-9-16/h2-9,18H,10-12H2,1H3,(H,22,24)(H,25,26)
InChIKeyZUMNECSSSQIEBY-UHFFFAOYSA-N
XLogP2.85
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid?
The IUPAC name of 3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid (CID 108802907) is 3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid?
The canonical SMILES for 3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid is CC(=O)Oc1ccc(CC(NC(=O)CCOc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid?
The InChIKey is ZUMNECSSSQIEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO6/c1-13(23)28-17-6-2-14(3-7-17)12-18(20(25)26)22-19(24)10-11-27-16-8-4-15(21)5-9-16/h2-9,18H,10-12H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid?
3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid has a molecular weight of 405.83 g/mol, XLogP of 2.85, 9 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-chlorophenoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 108802907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).