[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate

C24H25N3O8 — CID 86594096

IUPAC[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
SMILESCCOc1cc(C(CC(=O)NOC(C)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C24H25N3O8/c1-5-34-20-11-15(9-10-19(20)33-4)18(12-21(30)26-35-14(3)29)27-23(31)16-7-6-8-17(25-13(2)28)22(16)24(27)32/h6-11,18H,5,12H2,1-4H3,(H,25,28)(H,26,30)
InChIKeyMBEKEDVTWGAHSR-UHFFFAOYSA-N
MW483.48 g/mol
LogP2.37
Rot. Bonds8

About [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate

[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate (PubChem CID 86594096) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate.

Molecular Properties

Compound Name[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
PubChem CID86594096
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Name[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
SMILESCCOc1cc(C(CC(=O)NOC(C)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C24H25N3O8/c1-5-34-20-11-15(9-10-19(20)33-4)18(12-21(30)26-35-14(3)29)27-23(31)16-7-6-8-17(25-13(2)28)22(16)24(27)32/h6-11,18H,5,12H2,1-4H3,(H,25,28)(H,26,30)
InChIKeyMBEKEDVTWGAHSR-UHFFFAOYSA-N
XLogP2.37
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate with MolForge

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Related Compounds

[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate
CID 86594103
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 10180824
[[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 10142891
2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 66718506
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758319
3-(3-ethoxy-4-methoxyphenyl)-N-hydroxy-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanamide
CID 142645659
N-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 67417651
acetyl acetate;4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;methane;sulfane
CID 161488445
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
CID 151632184
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051

Frequently Asked Questions

What is the IUPAC name of [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate?
The IUPAC name of [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate (CID 86594096) is [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate.
What is the SMILES notation for [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate?
The canonical SMILES for [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate is CCOc1cc(C(CC(=O)NOC(C)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC.
What is the InChIKey of [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate?
The InChIKey is MBEKEDVTWGAHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-5-34-20-11-15(9-10-19(20)33-4)18(12-21(30)26-35-14(3)29)27-23(31)16-7-6-8-17(25-13(2)28)22(16)24(27)32/h6-11,18H,5,12H2,1-4H3,(H,25,28)(H,26,30).
What are the key properties of [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate?
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate has a molecular weight of 483.48 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate is sourced from PubChem (CID 86594096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).