[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate

C20H22N2O6S — CID 2098434

IUPAC[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-13-4-6-16(7-5-13)19(24)12-28-20(25)14(2)22-29(26,27)18-10-8-17(9-11-18)21-15(3)23/h4-11,14,22H,12H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyLKAFGJNQSHNYKZ-AWEZNQCLSA-N
MW418.47 g/mol
LogP2.05
Rot. Bonds8

About [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate

[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 2098434) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID2098434
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-13-4-6-16(7-5-13)19(24)12-28-20(25)14(2)22-29(26,27)18-10-8-17(9-11-18)21-15(3)23/h4-11,14,22H,12H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyLKAFGJNQSHNYKZ-AWEZNQCLSA-N
XLogP2.05
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 2098434) is [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is LKAFGJNQSHNYKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-13-4-6-16(7-5-13)19(24)12-28-20(25)14(2)22-29(26,27)18-10-8-17(9-11-18)21-15(3)23/h4-11,14,22H,12H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 418.47 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2098434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).