[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate

C23H17BrN2O6 — CID 41329975

IUPAC[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)cc1)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17BrN2O6/c24-18-10-6-17(7-11-18)23(29)25-14-20(27)32-22(21(28)15-4-2-1-3-5-15)16-8-12-19(13-9-16)26(30)31/h1-13,22H,14H2,(H,25,29)/t22-/m1/s1
InChIKeyPTJJHDGIBISIOQ-JOCHJYFZSA-N
MW497.30 g/mol
LogP4.25
Rot. Bonds8

About [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate (PubChem CID 41329975) has the molecular formula C23H17BrN2O6 and a molecular weight of 497.30 g/mol. Its IUPAC name is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate
PubChem CID41329975
Molecular FormulaC23H17BrN2O6
Molecular Weight497.30 g/mol
Exact Mass496.03
IUPAC Name[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)cc1)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17BrN2O6/c24-18-10-6-17(7-11-18)23(29)25-14-20(27)32-22(21(28)15-4-2-1-3-5-15)16-8-12-19(13-9-16)26(30)31/h1-13,22H,14H2,(H,25,29)/t22-/m1/s1
InChIKeyPTJJHDGIBISIOQ-JOCHJYFZSA-N
XLogP4.25
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 4661441
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate
CID 3549856
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 41313455
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40604182
(2-oxo-1,2-diphenylethyl) 2-[(3-bromobenzoyl)amino]acetate
CID 42963752
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 4556950
[(1S)-2-oxo-1,2-diphenylethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884561
[(1R)-2-oxo-1,2-diphenylethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884562
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 41313327
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2165374
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate?
The IUPAC name of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate (CID 41329975) is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate.
What is the SMILES notation for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate?
The canonical SMILES for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(Br)cc1)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate?
The InChIKey is PTJJHDGIBISIOQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H17BrN2O6/c24-18-10-6-17(7-11-18)23(29)25-14-20(27)32-22(21(28)15-4-2-1-3-5-15)16-8-12-19(13-9-16)26(30)31/h1-13,22H,14H2,(H,25,29)/t22-/m1/s1.
What are the key properties of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate?
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate has a molecular weight of 497.30 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate is sourced from PubChem (CID 41329975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).