[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C23H24N2O5S — CID 46608728

IUPAC[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)OCC(=O)NCCCSc1ccccc1)C2=O
InChIInChI=1S/C23H24N2O5S/c1-15-9-10-18-19(13-15)22(28)25(21(18)27)16(2)23(29)30-14-20(26)24-11-6-12-31-17-7-4-3-5-8-17/h3-5,7-10,13,16H,6,11-12,14H2,1-2H3,(H,24,26)
InChIKeyIRUPXTKEDADXLF-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.82
Rot. Bonds9

About [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46608728) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46608728
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)OCC(=O)NCCCSc1ccccc1)C2=O
InChIInChI=1S/C23H24N2O5S/c1-15-9-10-18-19(13-15)22(28)25(21(18)27)16(2)23(29)30-14-20(26)24-11-6-12-31-17-7-4-3-5-8-17/h3-5,7-10,13,16H,6,11-12,14H2,1-2H3,(H,24,26)
InChIKeyIRUPXTKEDADXLF-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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'}

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Related Compounds

2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(2-phenylsulfanylethyl)acetamide
CID 26444764
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46822072
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816430
[2-oxo-2-(2-phenoxyethylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521652
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597116
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816388
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816747
2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816513
[2-(2,4-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1182293
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375265
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8570087

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 46608728) is [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc2c(c1)C(=O)N(C(C)C(=O)OCC(=O)NCCCSc1ccccc1)C2=O.
What is the InChIKey of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is IRUPXTKEDADXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-15-9-10-18-19(13-15)22(28)25(21(18)27)16(2)23(29)30-14-20(26)24-11-6-12-31-17-7-4-3-5-8-17/h3-5,7-10,13,16H,6,11-12,14H2,1-2H3,(H,24,26).
What are the key properties of [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 440.52 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46608728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).