2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate

C24H26N2O6 — CID 19169319

IUPAC2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
SMILESCOCCOC(=O)c1ccc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H26N2O6/c1-15(2)14-20(26-22(28)18-6-4-5-7-19(18)23(26)29)21(27)25-17-10-8-16(9-11-17)24(30)32-13-12-31-3/h4-11,15,20H,12-14H2,1-3H3,(H,25,27)
InChIKeyNUWRVPFOETWMQZ-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.14
Rot. Bonds9

About 2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate

2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate (PubChem CID 19169319) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
PubChem CID19169319
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
SMILESCOCCOC(=O)c1ccc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H26N2O6/c1-15(2)14-20(26-22(28)18-6-4-5-7-19(18)23(26)29)21(27)25-17-10-8-16(9-11-17)24(30)32-13-12-31-3/h4-11,15,20H,12-14H2,1-3H3,(H,25,27)
InChIKeyNUWRVPFOETWMQZ-UHFFFAOYSA-N
XLogP3.14
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19165550
3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788612
butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19167960
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
CID 7334705
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789890
2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169182
propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 18208621
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-naphthalen-2-ylpentanamide
CID 4070544
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)-4-methylpentanamide
CID 110418001
[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408501
methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate
CID 8000624

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate?
The IUPAC name of 2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate (CID 19169319) is 2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate.
What is the SMILES notation for 2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate?
The canonical SMILES for 2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate is COCCOC(=O)c1ccc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate?
The InChIKey is NUWRVPFOETWMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-15(2)14-20(26-22(28)18-6-4-5-7-19(18)23(26)29)21(27)25-17-10-8-16(9-11-17)24(30)32-13-12-31-3/h4-11,15,20H,12-14H2,1-3H3,(H,25,27).
What are the key properties of 2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate?
2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate has a molecular weight of 438.48 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate is sourced from PubChem (CID 19169319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).