[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate

C19H18N2O6 — CID 40604182

IUPAC[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
SMILESCCC(=O)NCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O6/c1-2-16(22)20-12-17(23)27-19(18(24)13-6-4-3-5-7-13)14-8-10-15(11-9-14)21(25)26/h3-11,19H,2,12H2,1H3,(H,20,22)/t19-/m0/s1
InChIKeyFZKTZHSVFNZIRB-IBGZPJMESA-N
MW370.36 g/mol
LogP2.59
Rot. Bonds8

About [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate (PubChem CID 40604182) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate.

Molecular Properties

Compound Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
PubChem CID40604182
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
SMILESCCC(=O)NCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O6/c1-2-16(22)20-12-17(23)27-19(18(24)13-6-4-3-5-7-13)14-8-10-15(11-9-14)21(25)26/h3-11,19H,2,12H2,1H3,(H,20,22)/t19-/m0/s1
InChIKeyFZKTZHSVFNZIRB-IBGZPJMESA-N
XLogP2.59
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.59
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

[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate
CID 3549856
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 4661441
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 41313455
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40579917
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 41329975
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 41313327
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(propanoylamino)benzoate
CID 126185035
[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-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126190529
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate
CID 126183364
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(3-chloro-4-methylanilino)-4-oxobutanoate
CID 126182659

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate?
The IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate (CID 40604182) is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate.
What is the SMILES notation for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate?
The canonical SMILES for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate is CCC(=O)NCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate?
The InChIKey is FZKTZHSVFNZIRB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N2O6/c1-2-16(22)20-12-17(23)27-19(18(24)13-6-4-3-5-7-13)14-8-10-15(11-9-14)21(25)26/h3-11,19H,2,12H2,1H3,(H,20,22)/t19-/m0/s1.
What are the key properties of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate?
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate has a molecular weight of 370.36 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate is sourced from PubChem (CID 40604182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).