[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate

C21H19N3O6 — CID 55316869

IUPAC[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCNC(=O)NC(=O)C(OC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H19N3O6/c1-12(24-18(26)14-10-6-7-11-15(14)19(24)27)20(28)30-16(13-8-4-3-5-9-13)17(25)23-21(29)22-2/h3-12,16H,1-2H3,(H2,22,23,25,29)
InChIKeyJJBWXTWTGAAMKR-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.41
Rot. Bonds5

About [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate

[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 55316869) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID55316869
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCNC(=O)NC(=O)C(OC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H19N3O6/c1-12(24-18(26)14-10-6-7-11-15(14)19(24)27)20(28)30-16(13-8-4-3-5-9-13)17(25)23-21(29)22-2/h3-12,16H,1-2H3,(H2,22,23,25,29)
InChIKeyJJBWXTWTGAAMKR-UHFFFAOYSA-N
XLogP1.41
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.41
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

[(1S)-2-oxo-1,2-diphenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926233
[(1R)-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926307
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748034
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
[(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 98410096
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2435251
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-3-phenylbutanoate
CID 7228141
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 40855036
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 55316869) is [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is CNC(=O)NC(=O)C(OC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is JJBWXTWTGAAMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-12(24-18(26)14-10-6-7-11-15(14)19(24)27)20(28)30-16(13-8-4-3-5-9-13)17(25)23-21(29)22-2/h3-12,16H,1-2H3,(H2,22,23,25,29).
What are the key properties of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 409.40 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55316869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).