[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate

C20H21N3O6 — CID 9269603

IUPAC[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCCN(C(=O)[C@@H](C)OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H21N3O6/c1-3-22(16-9-5-4-6-10-16)20(26)14(2)29-18(24)13-21-19(25)15-8-7-11-17(12-15)23(27)28/h4-12,14H,3,13H2,1-2H3,(H,21,25)/t14-/m1/s1
InChIKeyHCZHRQBCQZKYNC-CQSZACIVSA-N
MW399.40 g/mol
LogP2.31
Rot. Bonds8

About [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate

[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 9269603) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID9269603
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCCN(C(=O)[C@@H](C)OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H21N3O6/c1-3-22(16-9-5-4-6-10-16)20(26)14(2)29-18(24)13-21-19(25)15-8-7-11-17(12-15)23(27)28/h4-12,14H,3,13H2,1-2H3,(H,21,25)/t14-/m1/s1
InChIKeyHCZHRQBCQZKYNC-CQSZACIVSA-N
XLogP2.31
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.31
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

[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783257
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55498610
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269567
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570
[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843387
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269586
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 2625448
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843650
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843515
1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 55910145
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843451

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate (CID 9269603) is [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate is CCN(C(=O)[C@@H](C)OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is HCZHRQBCQZKYNC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-3-22(16-9-5-4-6-10-16)20(26)14(2)29-18(24)13-21-19(25)15-8-7-11-17(12-15)23(27)28/h4-12,14H,3,13H2,1-2H3,(H,21,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 399.40 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9269603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).