[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate

C18H18N2O5 — CID 8759015

IUPAC[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-2-16(13-6-4-3-5-7-13)18(22)25-12-17(21)19-14-8-10-15(11-9-14)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyPDILWILPZLQFPK-INIZCTEOSA-N
MW342.35 g/mol
LogP3.27
Rot. Bonds7

About [2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate

[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate (PubChem CID 8759015) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
PubChem CID8759015
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-2-16(13-6-4-3-5-7-13)18(22)25-12-17(21)19-14-8-10-15(11-9-14)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyPDILWILPZLQFPK-INIZCTEOSA-N
XLogP3.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773210
[2-(4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773214
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811029
[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate
CID 4649924
[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752563
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2353550
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7395085
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811085
[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336027
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133437
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132278

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate (CID 8759015) is [2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The InChIKey is PDILWILPZLQFPK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-16(13-6-4-3-5-7-13)18(22)25-12-17(21)19-14-8-10-15(11-9-14)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,21)/t16-/m0/s1.
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate has a molecular weight of 342.35 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 8759015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).