[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C16H17N3O6 — CID 4006350

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCNC(=O)NC(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17N3O6/c1-2-17-16(24)18-12(20)9-25-13(21)7-8-19-14(22)10-5-3-4-6-11(10)15(19)23/h3-6H,2,7-9H2,1H3,(H2,17,18,20,24)
InChIKeyTXSGJFWYMFPYCS-UHFFFAOYSA-N
MW347.33 g/mol
LogP0.06
Rot. Bonds6

About [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 4006350) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID4006350
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCNC(=O)NC(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17N3O6/c1-2-17-16(24)18-12(20)9-25-13(21)7-8-19-14(22)10-5-3-4-6-11(10)15(19)23/h3-6H,2,7-9H2,1H3,(H2,17,18,20,24)
InChIKeyTXSGJFWYMFPYCS-UHFFFAOYSA-N
XLogP0.06
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.06
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-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46821409
[2-(hexylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8578219
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 35779683
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55398248
methyl (2R,3R)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578195
methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578194
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856622
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 27273148
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2114618
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8944452
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46606388
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46804911

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 4006350) is [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is CCNC(=O)NC(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is TXSGJFWYMFPYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-2-17-16(24)18-12(20)9-25-13(21)7-8-19-14(22)10-5-3-4-6-11(10)15(19)23/h3-6H,2,7-9H2,1H3,(H2,17,18,20,24).
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 347.33 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 4006350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).