2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid

C13H20BrN2O9PS — CID 118362375

IUPAC2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid
SMILESO=C(CBr)NCCS(=O)(=O)CCP(=O)(O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H20BrN2O9PS/c14-9-10(17)15-4-7-27(23,24)8-6-26(21,22)5-3-13(20)25-16-11(18)1-2-12(16)19/h1-9H2,(H,15,17)(H,21,22)
InChIKeyLQXVDANTBAJEQR-UHFFFAOYSA-N
MW491.25 g/mol
LogP-0.82
Rot. Bonds11

About 2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid

2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid (PubChem CID 118362375) has the molecular formula C13H20BrN2O9PS and a molecular weight of 491.25 g/mol. Its IUPAC name is 2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid.

Molecular Properties

Compound Name2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid
PubChem CID118362375
Molecular FormulaC13H20BrN2O9PS
Molecular Weight491.25 g/mol
Exact Mass489.98
IUPAC Name2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid
SMILESO=C(CBr)NCCS(=O)(=O)CCP(=O)(O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H20BrN2O9PS/c14-9-10(17)15-4-7-27(23,24)8-6-26(21,22)5-3-13(20)25-16-11(18)1-2-12(16)19/h1-9H2,(H,15,17)(H,21,22)
InChIKeyLQXVDANTBAJEQR-UHFFFAOYSA-N
XLogP-0.82
TPSA164.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.25
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate
CID 134455267
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078534
[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphinic acid
CID 118342136
(2,5-dioxopyrrolidin-1-yl) 6-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoate
CID 87561673
(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) 3-oxo-3-(propylamino)propanoate
CID 121327288
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
CID 89330987
CID 89330987
(2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate
CID 149046633
(2,5-dioxopyrrolidin-1-yl) 2-propylsulfonylacetate
CID 91622341
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid?
The IUPAC name of 2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid (CID 118362375) is 2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid.
What is the SMILES notation for 2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid?
The canonical SMILES for 2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid is O=C(CBr)NCCS(=O)(=O)CCP(=O)(O)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid?
The InChIKey is LQXVDANTBAJEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN2O9PS/c14-9-10(17)15-4-7-27(23,24)8-6-26(21,22)5-3-13(20)25-16-11(18)1-2-12(16)19/h1-9H2,(H,15,17)(H,21,22).
What are the key properties of 2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid?
2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid has a molecular weight of 491.25 g/mol, XLogP of -0.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromoacetyl)amino]ethylsulfonyl]ethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phosphinic acid is sourced from PubChem (CID 118362375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).