[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C16H17N3O7 — CID 2522290

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)NC(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C16H17N3O7/c1-9(2)17-12(20)8-26-13(21)6-7-18-15(22)10-4-3-5-11(19(24)25)14(10)16(18)23/h3-5,9H,6-8H2,1-2H3,(H,17,20)
InChIKeyYXPHFQSFDKCZEX-UHFFFAOYSA-N
MW363.33 g/mol
LogP0.65
Rot. Bonds7

About [2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2522290) has the molecular formula C16H17N3O7 and a molecular weight of 363.33 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2522290
Molecular FormulaC16H17N3O7
Molecular Weight363.33 g/mol
Exact Mass363.11
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)NC(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C16H17N3O7/c1-9(2)17-12(20)8-26-13(21)6-7-18-15(22)10-4-3-5-11(19(24)25)14(10)16(18)23/h3-5,9H,6-8H2,1-2H3,(H,17,20)
InChIKeyYXPHFQSFDKCZEX-UHFFFAOYSA-N
XLogP0.65
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 50.65
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522508
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 41071299
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2447855
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8572651
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3551788
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3990242
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 5020706
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2380336
methyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]benzoate
CID 3996289
[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3683596

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 2522290) is [2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is CC(C)NC(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is YXPHFQSFDKCZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7/c1-9(2)17-12(20)8-26-13(21)6-7-18-15(22)10-4-3-5-11(19(24)25)14(10)16(18)23/h3-5,9H,6-8H2,1-2H3,(H,17,20).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 363.33 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2522290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).