[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C16H19N3O6 — CID 9287779

IUPAC[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(C)NC(=O)CNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6/c1-11(2)18-14(20)9-17-15(21)10-25-16(22)8-7-12-5-3-4-6-13(12)19(23)24/h3-8,11H,9-10H2,1-2H3,(H,17,21)(H,18,20)/b8-7+
InChIKeyXTWDWWKYGXURHT-BQYQJAHWSA-N
MW349.34 g/mol
LogP0.79
Rot. Bonds8

About [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 9287779) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID9287779
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(C)NC(=O)CNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6/c1-11(2)18-14(20)9-17-15(21)10-25-16(22)8-7-12-5-3-4-6-13(12)19(23)24/h3-8,11H,9-10H2,1-2H3,(H,17,21)(H,18,20)/b8-7+
InChIKeyXTWDWWKYGXURHT-BQYQJAHWSA-N
XLogP0.79
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287787
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287837
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287846
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543710
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533920
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2534012
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533871
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533844
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533861
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605177

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 9287779) is [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is CC(C)NC(=O)CNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is XTWDWWKYGXURHT-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-11(2)18-14(20)9-17-15(21)10-25-16(22)8-7-12-5-3-4-6-13(12)19(23)24/h3-8,11H,9-10H2,1-2H3,(H,17,21)(H,18,20)/b8-7+.
What are the key properties of [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 349.34 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 9287779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).