[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate

C20H19N3O6 — CID 46824469

IUPAC[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OC(C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C20H19N3O6/c24-17(12-21-19(25)14-7-4-8-16(11-14)23(27)28)29-18(13-5-2-1-3-6-13)20(26)22-15-9-10-15/h1-8,11,15,18H,9-10,12H2,(H,21,25)(H,22,26)
InChIKeySCSXJCBBDLQOMI-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.89
Rot. Bonds8

About [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 46824469) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID46824469
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OC(C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C20H19N3O6/c24-17(12-21-19(25)14-7-4-8-16(11-14)23(27)28)29-18(13-5-2-1-3-6-13)20(26)22-15-9-10-15/h1-8,11,15,18H,9-10,12H2,(H,21,25)(H,22,26)
InChIKeySCSXJCBBDLQOMI-UHFFFAOYSA-N
XLogP1.89
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
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-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 18286806
[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843387
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843451
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 4661441
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55498610
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269603
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-benzamido-3-phenylpropanoate
CID 46825007
1-cyclopropyl-3-[(3-nitrobenzoyl)amino]urea
CID 47131760
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103039
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 41329975
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 7775203
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 46824469) is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OC(C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is SCSXJCBBDLQOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c24-17(12-21-19(25)14-7-4-8-16(11-14)23(27)28)29-18(13-5-2-1-3-6-13)20(26)22-15-9-10-15/h1-8,11,15,18H,9-10,12H2,(H,21,25)(H,22,26).
What are the key properties of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 397.39 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 46824469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).