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[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

C20H24N2O5S — CID 2606384

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H24N2O5S/c1-14(2)19(22-28(25,26)17-7-5-4-6-8-17)20(24)27-13-18(23)21-16-11-9-15(3)10-12-16/h4-12,14,19,22H,13H2,1-3H3,(H,21,23)/t19-/m0/s1
InChIKeyXONHJGBDHOPSSR-IBGZPJMESA-N
MW404.49 g/mol
LogP2.48
Rot. Bonds8

About [2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 2606384) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID2606384
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H24N2O5S/c1-14(2)19(22-28(25,26)17-7-5-4-6-8-17)20(24)27-13-18(23)21-16-11-9-15(3)10-12-16/h4-12,14,19,22H,13H2,1-3H3,(H,21,23)/t19-/m0/s1
InChIKeyXONHJGBDHOPSSR-IBGZPJMESA-N
XLogP2.48
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (CID 2606384) is [2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is Cc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is XONHJGBDHOPSSR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14(2)19(22-28(25,26)17-7-5-4-6-8-17)20(24)27-13-18(23)21-16-11-9-15(3)10-12-16/h4-12,14,19,22H,13H2,1-3H3,(H,21,23)/t19-/m0/s1.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 404.49 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 2606384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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