[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate

C19H22N2O6S — CID 8925115

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O6S/c1-13-8-10-15(11-9-13)28(24,25)20-12-18(22)27-14(2)19(23)21-16-6-4-5-7-17(16)26-3/h4-11,14,20H,12H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyDTNLYHONKXPEDK-AWEZNQCLSA-N
MW406.46 g/mol
LogP1.85
Rot. Bonds8

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 8925115) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID8925115
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O6S/c1-13-8-10-15(11-9-13)28(24,25)20-12-18(22)27-14(2)19(23)21-16-6-4-5-7-17(16)26-3/h4-11,14,20H,12H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyDTNLYHONKXPEDK-AWEZNQCLSA-N
XLogP1.85
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 55324559
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617225
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617584
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617396
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839538
(2-methoxyphenyl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 110670993
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
1-(2-methoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
CID 32545082
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168395
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 8634007
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 8736140

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 8925115) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate is COc1ccccc1NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is DTNLYHONKXPEDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-13-8-10-15(11-9-13)28(24,25)20-12-18(22)27-14(2)19(23)21-16-6-4-5-7-17(16)26-3/h4-11,14,20H,12H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 406.46 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 8925115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).