methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate

C17H23NO7S — CID 12046121

IUPACmethyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate
SMILESCCOC(=O)[C@@H](C)N(CCC(=O)C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO7S/c1-5-25-16(20)13(3)18(11-10-15(19)17(21)24-4)26(22,23)14-8-6-12(2)7-9-14/h6-9,13H,5,10-11H2,1-4H3/t13-/m1/s1
InChIKeyOBRZZIIXZHZXJG-CYBMUJFWSA-N
MW385.44 g/mol
LogP1.07
Rot. Bonds9

About methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate

methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate (PubChem CID 12046121) has the molecular formula C17H23NO7S and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate
PubChem CID12046121
Molecular FormulaC17H23NO7S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Namemethyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate
SMILESCCOC(=O)[C@@H](C)N(CCC(=O)C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO7S/c1-5-25-16(20)13(3)18(11-10-15(19)17(21)24-4)26(22,23)14-8-6-12(2)7-9-14/h6-9,13H,5,10-11H2,1-4H3/t13-/m1/s1
InChIKeyOBRZZIIXZHZXJG-CYBMUJFWSA-N
XLogP1.07
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2497263
ethyl 1-(4-methylphenyl)sulfonyl-4-[(Z)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 11749250
Methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
Methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 14321658
Ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate
CID 140964378
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 25637658
(1-ethoxy-4-fluoro-1-oxobutan-2-yl) (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 169221582
N-Tosyl-dl-baikiain methyl ester
CID 587715
Methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 10357281
Ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate
CID 10860575
Ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate
CID 10893030
methyl (2S)-2-[ethynyl-(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 11055918

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate?
The IUPAC name of methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate (CID 12046121) is methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate.
What is the SMILES notation for methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate?
The canonical SMILES for methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate is CCOC(=O)[C@@H](C)N(CCC(=O)C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate?
The InChIKey is OBRZZIIXZHZXJG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23NO7S/c1-5-25-16(20)13(3)18(11-10-15(19)17(21)24-4)26(22,23)14-8-6-12(2)7-9-14/h6-9,13H,5,10-11H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate?
methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate has a molecular weight of 385.44 g/mol, XLogP of 1.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate is sourced from PubChem (CID 12046121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).