[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate

C24H20N2O6 — CID 126009260

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
SMILESO=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H20N2O6/c27-22(19-12-7-13-20(14-19)26(30)31)16-32-23(28)15-21(17-8-3-1-4-9-17)25-24(29)18-10-5-2-6-11-18/h1-14,21H,15-16H2,(H,25,29)/t21-/m0/s1
InChIKeyOWQNPDHRUDPVGS-NRFANRHFSA-N
MW432.43 g/mol
LogP3.88
Rot. Bonds9

About [2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate

[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate (PubChem CID 126009260) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
PubChem CID126009260
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
SMILESO=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H20N2O6/c27-22(19-12-7-13-20(14-19)26(30)31)16-32-23(28)15-21(17-8-3-1-4-9-17)25-24(29)18-10-5-2-6-11-18/h1-14,21H,15-16H2,(H,25,29)/t21-/m0/s1
InChIKeyOWQNPDHRUDPVGS-NRFANRHFSA-N
XLogP3.88
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 ≤ 53.88
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

methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 2607511
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 98045045
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545
(2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 91397325
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214914
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate
CID 18226931
[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132987

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate (CID 126009260) is [2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate is O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate?
The InChIKey is OWQNPDHRUDPVGS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20N2O6/c27-22(19-12-7-13-20(14-19)26(30)31)16-32-23(28)15-21(17-8-3-1-4-9-17)25-24(29)18-10-5-2-6-11-18/h1-14,21H,15-16H2,(H,25,29)/t21-/m0/s1.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate?
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate has a molecular weight of 432.43 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 126009260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).