[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C19H23N3O6 — CID 35779683

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23N3O6/c1-19(2,3)21-18(27)20-14(23)11-28-15(24)9-6-10-22-16(25)12-7-4-5-8-13(12)17(22)26/h4-5,7-8H,6,9-11H2,1-3H3,(H2,20,21,23,27)
InChIKeyACIKPMDJDWRLND-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.23
Rot. Bonds6

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 35779683) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID35779683
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23N3O6/c1-19(2,3)21-18(27)20-14(23)11-28-15(24)9-6-10-22-16(25)12-7-4-5-8-13(12)17(22)26/h4-5,7-8H,6,9-11H2,1-3H3,(H2,20,21,23,27)
InChIKeyACIKPMDJDWRLND-UHFFFAOYSA-N
XLogP1.23
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241941
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 4006350
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363349
N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 18118114
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 40629225
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139479
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363122
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363316
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2539309
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
bis[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]-oxophosphanium
CID 67892806
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2565014

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 35779683) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is CC(C)(C)NC(=O)NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is ACIKPMDJDWRLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-19(2,3)21-18(27)20-14(23)11-28-15(24)9-6-10-22-16(25)12-7-4-5-8-13(12)17(22)26/h4-5,7-8H,6,9-11H2,1-3H3,(H2,20,21,23,27).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 389.41 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 35779683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).