[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate

C20H22N2O5 — CID 15978165

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-14-7-6-10-17(19(14)22(25)26)20(24)27-13-18(23)21-15(2)11-12-16-8-4-3-5-9-16/h3-10,15H,11-13H2,1-2H3,(H,21,23)
InChIKeyFBMQYSUTJJLSKT-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.20
Rot. Bonds8

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate (PubChem CID 15978165) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate
PubChem CID15978165
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-14-7-6-10-17(19(14)22(25)26)20(24)27-13-18(23)21-15(2)11-12-16-8-4-3-5-9-16/h3-10,15H,11-13H2,1-2H3,(H,21,23)
InChIKeyFBMQYSUTJJLSKT-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234170
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518241
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648239
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648245
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926734
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612100
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102883
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-bromobenzoate
CID 2625768

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate (CID 15978165) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is FBMQYSUTJJLSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14-7-6-10-17(19(14)22(25)26)20(24)27-13-18(23)21-15(2)11-12-16-8-4-3-5-9-16/h3-10,15H,11-13H2,1-2H3,(H,21,23).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 370.41 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 15978165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).