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

C24H20N2O6 — CID 3549856

IUPAC[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate
SMILESO=C(Cc1ccccc1)NCC(=O)OC(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20N2O6/c27-21(15-17-7-3-1-4-8-17)25-16-22(28)32-24(23(29)18-9-5-2-6-10-18)19-11-13-20(14-12-19)26(30)31/h1-14,24H,15-16H2,(H,25,27)
InChIKeyPLPWSVOZWMRLQH-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.42
Rot. Bonds9

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

[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate (PubChem CID 3549856) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate.

Molecular Properties

Compound Name[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate
PubChem CID3549856
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate
SMILESO=C(Cc1ccccc1)NCC(=O)OC(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20N2O6/c27-21(15-17-7-3-1-4-8-17)25-16-22(28)32-24(23(29)18-9-5-2-6-10-18)19-11-13-20(14-12-19)26(30)31/h1-14,24H,15-16H2,(H,25,27)
InChIKeyPLPWSVOZWMRLQH-UHFFFAOYSA-N
XLogP3.42
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.42
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'}

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Related Compounds

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 41313455
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 4661441
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40604182
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 41329975
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 41020663
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 2926086
[(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
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate
CID 126188613
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40579917
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(propanoylamino)benzoate
CID 126185035
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate?
The IUPAC name of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate (CID 3549856) is [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate.
What is the SMILES notation for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate?
The canonical SMILES for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate is O=C(Cc1ccccc1)NCC(=O)OC(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate?
The InChIKey is PLPWSVOZWMRLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6/c27-21(15-17-7-3-1-4-8-17)25-16-22(28)32-24(23(29)18-9-5-2-6-10-18)19-11-13-20(14-12-19)26(30)31/h1-14,24H,15-16H2,(H,25,27).
What are the key properties of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate?
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate has a molecular weight of 432.43 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate is sourced from PubChem (CID 3549856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).