2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid

C19H19NO6 — CID 23218299

IUPAC2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)Oc1ccc(OCC(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H19NO6/c1-13(21)26-16-9-7-15(8-10-16)25-12-18(22)20-17(19(23)24)11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyFFXGYKVQQWAUDF-UHFFFAOYSA-N
MW357.36 g/mol
LogP1.80
Rot. Bonds8

About 2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid

2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 23218299) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
PubChem CID23218299
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)Oc1ccc(OCC(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H19NO6/c1-13(21)26-16-9-7-15(8-10-16)25-12-18(22)20-17(19(23)24)11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyFFXGYKVQQWAUDF-UHFFFAOYSA-N
XLogP1.80
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.80
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

(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
2-(4-acetylphenoxy)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7763916
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524
2-(4-fluorophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7818065
3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid
CID 108807225
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid
CID 108802907
3-(4-acetyloxyphenyl)-2-[3-(2-chlorophenoxy)propanoylamino]propanoic acid
CID 108802284
N-hydroxy-2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 71601395
(2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid
CID 58646642
(2R)-3-phenyl-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096129

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid (CID 23218299) is 2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid is CC(=O)Oc1ccc(OCC(=O)NC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is FFXGYKVQQWAUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-13(21)26-16-9-7-15(8-10-16)25-12-18(22)20-17(19(23)24)11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid?
2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 357.36 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23218299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).