2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

C22H22N2O5 — CID 19169182

IUPAC2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-13(2)12-29-22(28)15-8-10-16(11-9-15)23-19(25)14(3)24-20(26)17-6-4-5-7-18(17)21(24)27/h4-11,13-14H,12H2,1-3H3,(H,23,25)
InChIKeyQKVJSRHLMSVNMB-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.12
Rot. Bonds6

About 2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (PubChem CID 19169182) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
PubChem CID19169182
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-13(2)12-29-22(28)15-8-10-16(11-9-15)23-19(25)14(3)24-20(26)17-6-4-5-7-18(17)21(24)27/h4-11,13-14H,12H2,1-3H3,(H,23,25)
InChIKeyQKVJSRHLMSVNMB-UHFFFAOYSA-N
XLogP3.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788612
(2R)-N-(4-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 721438
4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 4523065
methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate
CID 31781233
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 680388
2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19169319
2-methylpropyl 4-[[(2S)-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoyl]amino]benzoate
CID 124714211
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926243
methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
CID 7334705

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The IUPAC name of 2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (CID 19169182) is 2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is CC(C)COC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The InChIKey is QKVJSRHLMSVNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13(2)12-29-22(28)15-8-10-16(11-9-15)23-19(25)14(3)24-20(26)17-6-4-5-7-18(17)21(24)27/h4-11,13-14H,12H2,1-3H3,(H,23,25).
What are the key properties of 2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate has a molecular weight of 394.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 19169182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).