ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate

C13H16INO4 — CID 168727157

IUPACethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CI
InChIInChI=1S/C13H16INO4/c1-2-19-13(18)11(15-12(17)8-14)7-9-3-5-10(16)6-4-9/h3-6,11,16H,2,7-8H2,1H3,(H,15,17)
InChIKeyZJPQUAOZTVETLI-UHFFFAOYSA-N
MW377.18 g/mol
LogP1.42
Rot. Bonds6

About ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate

ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate (PubChem CID 168727157) has the molecular formula C13H16INO4 and a molecular weight of 377.18 g/mol. Its IUPAC name is ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
PubChem CID168727157
Molecular FormulaC13H16INO4
Molecular Weight377.18 g/mol
Exact Mass377.01
IUPAC Nameethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CI
InChIInChI=1S/C13H16INO4/c1-2-19-13(18)11(15-12(17)8-14)7-9-3-5-10(16)6-4-9/h3-6,11,16H,2,7-8H2,1H3,(H,15,17)
InChIKeyZJPQUAOZTVETLI-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl (2S)-2-[[2-(4-hydroxyphenoxy)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 70496078
ethyl 2-(3,3-diphenylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 18468105
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7073375
ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 89233944
(3S)-3-amino-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635998
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473
ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 66843057
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 101384304

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate?
The IUPAC name of ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate (CID 168727157) is ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate.
What is the SMILES notation for ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate?
The canonical SMILES for ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate is CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CI.
What is the InChIKey of ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate?
The InChIKey is ZJPQUAOZTVETLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO4/c1-2-19-13(18)11(15-12(17)8-14)7-9-3-5-10(16)6-4-9/h3-6,11,16H,2,7-8H2,1H3,(H,15,17).
What are the key properties of ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate?
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate has a molecular weight of 377.18 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate is sourced from PubChem (CID 168727157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).