[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C20H23N3O6 — CID 7187624

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O
InChIInChI=1S/C20H23N3O6/c1-4-8-21-20(28)22-16(24)11-29-19(27)13-5-6-14-15(10-13)18(26)23(17(14)25)9-7-12(2)3/h4-6,10,12H,1,7-9,11H2,2-3H3,(H2,21,22,24,28)
InChIKeyVZNJMTMZRXNBLK-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.50
Rot. Bonds8

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7187624) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7187624
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O
InChIInChI=1S/C20H23N3O6/c1-4-8-21-20(28)22-16(24)11-29-19(27)13-5-6-14-15(10-13)18(26)23(17(14)25)9-7-12(2)3/h4-6,10,12H,1,7-9,11H2,2-3H3,(H2,21,22,24,28)
InChIKeyVZNJMTMZRXNBLK-UHFFFAOYSA-N
XLogP1.50
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2425007
[2-(2-fluoroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187654
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 3393312
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2635010
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590344
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590353
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590307
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 5024243
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 3592972
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885818
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187628
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 18085634

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 7187624) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is C=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is VZNJMTMZRXNBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-4-8-21-20(28)22-16(24)11-29-19(27)13-5-6-14-15(10-13)18(26)23(17(14)25)9-7-12(2)3/h4-6,10,12H,1,7-9,11H2,2-3H3,(H2,21,22,24,28).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7187624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).