propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate

C23H24N2O5 — CID 2789060

IUPACpropan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H24N2O5/c1-13(2)19(25-21(27)17-7-5-6-8-18(17)22(25)28)20(26)24-16-11-9-15(10-12-16)23(29)30-14(3)4/h5-14,19H,1-4H3,(H,24,26)
InChIKeyYORAADYWXYRSRM-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.51
Rot. Bonds6

About propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate

propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate (PubChem CID 2789060) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate
PubChem CID2789060
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namepropan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H24N2O5/c1-13(2)19(25-21(27)17-7-5-6-8-18(17)22(25)28)20(26)24-16-11-9-15(10-12-16)23(29)30-14(3)4/h5-14,19H,1-4H3,(H,24,26)
InChIKeyYORAADYWXYRSRM-UHFFFAOYSA-N
XLogP3.51
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.51
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

4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978515
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978517
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-methylbutanamide
CID 680589
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide
CID 134124262
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-sulfamoylphenyl)butanamide
CID 1306467
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 9138146
N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 2787122
3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 119252450
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 3340600
propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate
CID 16598611
methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate
CID 31781233

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate (CID 2789060) is propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate?
The InChIKey is YORAADYWXYRSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-13(2)19(25-21(27)17-7-5-6-8-18(17)22(25)28)20(26)24-16-11-9-15(10-12-16)23(29)30-14(3)4/h5-14,19H,1-4H3,(H,24,26).
What are the key properties of propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate?
propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate has a molecular weight of 408.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate is sourced from PubChem (CID 2789060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).