[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C21H24N2O6 — CID 55323948

IUPAC[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)NC(=O)Cc1ccccc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H24N2O6/c1-13(23-19(26)15-9-5-6-10-16(15)20(23)27)21(28)29-12-18(25)22-17(24)11-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,22,24,25)
InChIKeyKDTXIUGUCFAISN-UHFFFAOYSA-N
MW400.43 g/mol
LogP0.98
Rot. Bonds6

About [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 55323948) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID55323948
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)NC(=O)Cc1ccccc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H24N2O6/c1-13(23-19(26)15-9-5-6-10-16(15)20(23)27)21(28)29-12-18(25)22-17(24)11-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,22,24,25)
InChIKeyKDTXIUGUCFAISN-UHFFFAOYSA-N
XLogP0.98
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324128
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572649
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847145
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847577
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847542
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846732
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572657
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572564
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572671
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572511
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572517
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572726

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 55323948) is [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is CC(C(=O)OCC(=O)NC(=O)Cc1ccccc1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is KDTXIUGUCFAISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-13(23-19(26)15-9-5-6-10-16(15)20(23)27)21(28)29-12-18(25)22-17(24)11-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,22,24,25).
What are the key properties of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 400.43 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 55323948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).