[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate

C20H22N2O5 — CID 7773210

IUPAC[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-3-14(2)19(15-7-5-4-6-8-15)20(24)27-13-18(23)21-16-9-11-17(12-10-16)22(25)26/h4-12,14,19H,3,13H2,1-2H3,(H,21,23)/t14-,19-/m0/s1
InChIKeyKQBRSWMFWSENPH-LIRRHRJNSA-N
MW370.41 g/mol
LogP3.91
Rot. Bonds8

About [2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate

[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate (PubChem CID 7773210) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
PubChem CID7773210
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-3-14(2)19(15-7-5-4-6-8-15)20(24)27-13-18(23)21-16-9-11-17(12-10-16)22(25)26/h4-12,14,19H,3,13H2,1-2H3,(H,21,23)/t14-,19-/m0/s1
InChIKeyKQBRSWMFWSENPH-LIRRHRJNSA-N
XLogP3.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.91
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] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773214
[2-(4-acetamidoanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773183
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8759015
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7772205
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772394
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133437
[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752563
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7773176
[2-oxo-2-(phenylcarbamoylamino)ethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 8970656
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772639
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773154
[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772994

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate (CID 7773210) is [2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate is CC[C@H](C)[C@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The InChIKey is KQBRSWMFWSENPH-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-14(2)19(15-7-5-4-6-8-15)20(24)27-13-18(23)21-16-9-11-17(12-10-16)22(25)26/h4-12,14,19H,3,13H2,1-2H3,(H,21,23)/t14-,19-/m0/s1.
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate has a molecular weight of 370.41 g/mol, XLogP of 3.91, 8 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,3S)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 7773210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).