[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C20H28N2O6 — CID 8574299

IUPAC[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCC(C)(C)CC(C)(C)NC(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N2O6/c1-19(2,3)11-20(4,5)22-16(23)10-26-17(24)9-21-18(25)13-6-7-14-15(8-13)28-12-27-14/h6-8H,9-12H2,1-5H3,(H,21,25)(H,22,23)
InChIKeyVIFFJUKZEODUFS-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.02
Rot. Bonds7

About [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 8574299) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID8574299
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCC(C)(C)CC(C)(C)NC(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N2O6/c1-19(2,3)11-20(4,5)22-16(23)10-26-17(24)9-21-18(25)13-6-7-14-15(8-13)28-12-27-14/h6-8H,9-12H2,1-5H3,(H,21,25)(H,22,23)
InChIKeyVIFFJUKZEODUFS-UHFFFAOYSA-N
XLogP2.02
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
[2-(3-methylbutylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883172
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 27928656
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574216
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883658
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
[2-(3-methylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883533
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7882937
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7882991

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 8574299) is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is CC(C)(C)CC(C)(C)NC(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is VIFFJUKZEODUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-19(2,3)11-20(4,5)22-16(23)10-26-17(24)9-21-18(25)13-6-7-14-15(8-13)28-12-27-14/h6-8H,9-12H2,1-5H3,(H,21,25)(H,22,23).
What are the key properties of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 392.45 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 8574299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).