[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate

C20H20N2O7 — CID 8708447

IUPAC[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@@H](Cc2ccccc2)C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O7/c1-13(23)16(10-14-6-4-3-5-7-14)21-19(24)12-29-20(25)15-8-9-18(28-2)17(11-15)22(26)27/h3-9,11,16H,10,12H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyYOQBCFGRDYAWLK-INIZCTEOSA-N
MW400.39 g/mol
LogP2.08
Rot. Bonds9

About [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate

[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 8708447) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
PubChem CID8708447
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@@H](Cc2ccccc2)C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O7/c1-13(23)16(10-14-6-4-3-5-7-14)21-19(24)12-29-20(25)15-8-9-18(28-2)17(11-15)22(26)27/h3-9,11,16H,10,12H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyYOQBCFGRDYAWLK-INIZCTEOSA-N
XLogP2.08
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339946
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxybenzoate
CID 7862103
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-methoxybenzoate
CID 7811805
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 8708170
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708237
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 55397477
4-methoxy-3-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 2908679
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate
CID 46816147
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 9454982
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 9290468
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate (CID 8708447) is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)N[C@@H](Cc2ccccc2)C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is YOQBCFGRDYAWLK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-13(23)16(10-14-6-4-3-5-7-14)21-19(24)12-29-20(25)15-8-9-18(28-2)17(11-15)22(26)27/h3-9,11,16H,10,12H2,1-2H3,(H,21,24)/t16-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate?
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 400.39 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 8708447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).