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

C11H15IN2O7S — CID 134455267

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate
SMILESO=C(CI)NCCS(=O)(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H15IN2O7S/c12-7-8(15)13-4-6-22(19,20)5-3-11(18)21-14-9(16)1-2-10(14)17/h1-7H2,(H,13,15)
InChIKeyPAGGNWIRULZPFP-UHFFFAOYSA-N
MW446.22 g/mol
LogP-1.05
Rot. Bonds8

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

(2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate (PubChem CID 134455267) has the molecular formula C11H15IN2O7S and a molecular weight of 446.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate
PubChem CID134455267
Molecular FormulaC11H15IN2O7S
Molecular Weight446.22 g/mol
Exact Mass445.96
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate
SMILESO=C(CI)NCCS(=O)(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H15IN2O7S/c12-7-8(15)13-4-6-22(19,20)5-3-11(18)21-14-9(16)1-2-10(14)17/h1-7H2,(H,13,15)
InChIKeyPAGGNWIRULZPFP-UHFFFAOYSA-N
XLogP-1.05
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.22
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid
CID 118362375
(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate
CID 135352502
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
CID 89330987
CID 89330987
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712
(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
CID 157110629
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]ethylamino]-2-oxoethoxy]acetate
CID 11092123
(2,5-dioxopyrrolidin-1-yl) 3-oxo-3-(propylamino)propanoate
CID 121327288
[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid
CID 149480299
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078534
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90179191
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate (CID 134455267) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate is O=C(CI)NCCS(=O)(=O)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate?
The InChIKey is PAGGNWIRULZPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O7S/c12-7-8(15)13-4-6-22(19,20)5-3-11(18)21-14-9(16)1-2-10(14)17/h1-7H2,(H,13,15).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate has a molecular weight of 446.22 g/mol, XLogP of -1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate is sourced from PubChem (CID 134455267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).