3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid

C12H15IN2O7 — CID 54253044

IUPAC3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)On1c(O)ccc1O)C(=O)CI
InChIInChI=1S/C12H15IN2O7/c13-7-10(18)14(5-3-11(19)20)6-4-12(21)22-15-8(16)1-2-9(15)17/h1-2,16-17H,3-7H2,(H,19,20)
InChIKeyQYCLEERRHVRNKN-UHFFFAOYSA-N
MW426.16 g/mol
LogP-0.02
Rot. Bonds8

About 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid

3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid (PubChem CID 54253044) has the molecular formula C12H15IN2O7 and a molecular weight of 426.16 g/mol. Its IUPAC name is 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid
PubChem CID54253044
Molecular FormulaC12H15IN2O7
Molecular Weight426.16 g/mol
Exact Mass425.99
IUPAC Name3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)On1c(O)ccc1O)C(=O)CI
InChIInChI=1S/C12H15IN2O7/c13-7-10(18)14(5-3-11(19)20)6-4-12(21)22-15-8(16)1-2-9(15)17/h1-2,16-17H,3-7H2,(H,19,20)
InChIKeyQYCLEERRHVRNKN-UHFFFAOYSA-N
XLogP-0.02
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.16
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-iodoacetate
CID 54322694
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 54497013
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
[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) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid?
The IUPAC name of 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid (CID 54253044) is 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid?
The canonical SMILES for 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid is O=C(O)CCN(CCC(=O)On1c(O)ccc1O)C(=O)CI.
What is the InChIKey of 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid?
The InChIKey is QYCLEERRHVRNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O7/c13-7-10(18)14(5-3-11(19)20)6-4-12(21)22-15-8(16)1-2-9(15)17/h1-2,16-17H,3-7H2,(H,19,20).
What are the key properties of 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid?
3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid has a molecular weight of 426.16 g/mol, XLogP of -0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-(2-iodoacetyl)amino]propanoic acid is sourced from PubChem (CID 54253044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).