[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate

C19H20N2O6 — CID 8708237

IUPAC[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC[C@@H](C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c1-13(14-6-4-3-5-7-14)11-20-18(22)12-27-19(23)15-8-9-17(26-2)16(10-15)21(24)25/h3-10,13H,11-12H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyASPDBCLLUXFJLW-CYBMUJFWSA-N
MW372.38 g/mol
LogP2.68
Rot. Bonds8

About [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 8708237) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate
PubChem CID8708237
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC[C@@H](C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c1-13(14-6-4-3-5-7-14)11-20-18(22)12-27-19(23)15-8-9-17(26-2)16(10-15)21(24)25/h3-10,13H,11-12H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyASPDBCLLUXFJLW-CYBMUJFWSA-N
XLogP2.68
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.68
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

[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974236
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013174
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2562080
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708447
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-methylbenzoate
CID 7971711
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 9290468
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 8708170
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,5-dimethylbenzoate
CID 8535856
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562569

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate (CID 8708237) is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)NC[C@@H](C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is ASPDBCLLUXFJLW-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-13(14-6-4-3-5-7-14)11-20-18(22)12-27-19(23)15-8-9-17(26-2)16(10-15)21(24)25/h3-10,13H,11-12H2,1-2H3,(H,20,22)/t13-/m1/s1.
What are the key properties of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate?
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 372.38 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 8708237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).