(4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate

C8H11BrN2O5 — CID 88990106

IUPAC(4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate
SMILESO=CCCC(=O)NOC(=O)CNC(=O)CBr
InChIInChI=1S/C8H11BrN2O5/c9-4-7(14)10-5-8(15)16-11-6(13)2-1-3-12/h3H,1-2,4-5H2,(H,10,14)(H,11,13)
InChIKeyBXURAXRUTQLPEP-UHFFFAOYSA-N
MW295.09 g/mol
LogP-0.95
Rot. Bonds6

About (4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate

(4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate (PubChem CID 88990106) has the molecular formula C8H11BrN2O5 and a molecular weight of 295.09 g/mol. Its IUPAC name is (4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate.

Molecular Properties

Compound Name(4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate
PubChem CID88990106
Molecular FormulaC8H11BrN2O5
Molecular Weight295.09 g/mol
Exact Mass293.99
IUPAC Name(4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate
SMILESO=CCCC(=O)NOC(=O)CNC(=O)CBr
InChIInChI=1S/C8H11BrN2O5/c9-4-7(14)10-5-8(15)16-11-6(13)2-1-3-12/h3H,1-2,4-5H2,(H,10,14)(H,11,13)
InChIKeyBXURAXRUTQLPEP-UHFFFAOYSA-N
XLogP-0.95
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.09
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate?
The IUPAC name of (4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate (CID 88990106) is (4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate.
What is the SMILES notation for (4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate?
The canonical SMILES for (4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate is O=CCCC(=O)NOC(=O)CNC(=O)CBr.
What is the InChIKey of (4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate?
The InChIKey is BXURAXRUTQLPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O5/c9-4-7(14)10-5-8(15)16-11-6(13)2-1-3-12/h3H,1-2,4-5H2,(H,10,14)(H,11,13).
What are the key properties of (4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate?
(4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate has a molecular weight of 295.09 g/mol, XLogP of -0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxobutanoylamino) 2-[(2-bromoacetyl)amino]acetate is sourced from PubChem (CID 88990106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).