(2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate

C9H11IN2O5 — CID 54377288

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate
SMILESO=C(CI)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H11IN2O5/c10-5-6(13)11-4-3-9(16)17-12-7(14)1-2-8(12)15/h1-2,14-15H,3-5H2,(H,11,13)
InChIKeyUXKNWMHEBFQHTK-UHFFFAOYSA-N
MW354.10 g/mol
LogP-0.20
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate (PubChem CID 54377288) has the molecular formula C9H11IN2O5 and a molecular weight of 354.10 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate
PubChem CID54377288
Molecular FormulaC9H11IN2O5
Molecular Weight354.10 g/mol
Exact Mass353.97
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate
SMILESO=C(CI)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H11IN2O5/c10-5-6(13)11-4-3-9(16)17-12-7(14)1-2-8(12)15/h1-2,14-15H,3-5H2,(H,11,13)
InChIKeyUXKNWMHEBFQHTK-UHFFFAOYSA-N
XLogP-0.20
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.10
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
(2,5-Dihydroxypyrrol-1-yl) 2-iodoacetate
CID 54322694
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2,5-Dihydroxypyrrol-1-yl) 3-azidopropanoate
CID 91615862
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498
(2,5-Dihydroxypyrrol-1-yl) 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91522402
(2,5-Dihydroxypyrrol-1-yl) 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 123881721
(2,5-Dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
CID 90935387

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate (CID 54377288) is (2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate is O=C(CI)NCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate?
The InChIKey is UXKNWMHEBFQHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O5/c10-5-6(13)11-4-3-9(16)17-12-7(14)1-2-8(12)15/h1-2,14-15H,3-5H2,(H,11,13).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate has a molecular weight of 354.10 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate is sourced from PubChem (CID 54377288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).