[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

C23H24N2O7S — CID 55936614

IUPAC[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)Nc1ccc(S(C)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24N2O7S/c1-4-14(2)20(25-21(27)17-7-5-6-8-18(17)22(25)28)23(29)32-13-19(26)24-15-9-11-16(12-10-15)33(3,30)31/h5-12,14,20H,4,13H2,1-3H3,(H,24,26)/t14-,20-/m0/s1
InChIKeyMZQHGTGQCDBGQF-XOBRGWDASA-N
MW472.52 g/mol
LogP2.28
Rot. Bonds8

About [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (PubChem CID 55936614) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
PubChem CID55936614
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Name[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)Nc1ccc(S(C)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24N2O7S/c1-4-14(2)20(25-21(27)17-7-5-6-8-18(17)22(25)28)23(29)32-13-19(26)24-15-9-11-16(12-10-15)33(3,30)31/h5-12,14,20H,4,13H2,1-3H3,(H,24,26)/t14-,20-/m0/s1
InChIKeyMZQHGTGQCDBGQF-XOBRGWDASA-N
XLogP2.28
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate with MolForge

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Related Compounds

[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55926112
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942428
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597820
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55322986
[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55465190
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55944018
[2-(4-tert-butylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2453898
[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55468463
[2-oxo-2-(4-phenoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2346308
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942495
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42963511

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The IUPAC name of [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (CID 55936614) is [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.
What is the SMILES notation for [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The canonical SMILES for [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCC(=O)Nc1ccc(S(C)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The InChIKey is MZQHGTGQCDBGQF-XOBRGWDASA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-4-14(2)20(25-21(27)17-7-5-6-8-18(17)22(25)28)23(29)32-13-19(26)24-15-9-11-16(12-10-15)33(3,30)31/h5-12,14,20H,4,13H2,1-3H3,(H,24,26)/t14-,20-/m0/s1.
What are the key properties of [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate has a molecular weight of 472.52 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is sourced from PubChem (CID 55936614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).