propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate

C23H24N2O5S — CID 18208621

IUPACpropyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C(CCSC)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H24N2O5S/c1-3-13-30-23(29)15-8-10-16(11-9-15)24-20(26)19(12-14-31-2)25-21(27)17-6-4-5-7-18(17)22(25)28/h4-11,19H,3,12-14H2,1-2H3,(H,24,26)
InChIKeyRKOOXLDRBRBLFY-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.61
Rot. Bonds9

About propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate

propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate (PubChem CID 18208621) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
PubChem CID18208621
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Namepropyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C(CCSC)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H24N2O5S/c1-3-13-30-23(29)15-8-10-16(11-9-15)24-20(26)19(12-14-31-2)25-21(27)17-6-4-5-7-18(17)22(25)28/h4-11,19H,3,12-14H2,1-2H3,(H,24,26)
InChIKeyRKOOXLDRBRBLFY-UHFFFAOYSA-N
XLogP3.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
CID 7334705
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
(2S)-N-[4-[(2S)-butan-2-yl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7993629
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7993148
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide
CID 108741108
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2374431
2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19169319
3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788612

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate (CID 18208621) is propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)C(CCSC)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate?
The InChIKey is RKOOXLDRBRBLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-3-13-30-23(29)15-8-10-16(11-9-15)24-20(26)19(12-14-31-2)25-21(27)17-6-4-5-7-18(17)22(25)28/h4-11,19H,3,12-14H2,1-2H3,(H,24,26).
What are the key properties of propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate?
propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate has a molecular weight of 440.52 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate is sourced from PubChem (CID 18208621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).