dimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate

C22H24F3NO6S — CID 132506682

IUPACdimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](C[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H24F3NO6S/c1-14-9-11-16(12-10-14)33(29,30)26-18(15-7-5-4-6-8-15)13-17(22(23,24)25)19(20(27)31-2)21(28)32-3/h4-12,17-19,26H,13H2,1-3H3/t17-,18+/m0/s1
InChIKeyFDYKTYLTSOJUSH-ZWKOTPCHSA-N
MW487.50 g/mol
LogP3.55
Rot. Bonds9

About dimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate

dimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate (PubChem CID 132506682) has the molecular formula C22H24F3NO6S and a molecular weight of 487.50 g/mol. Its IUPAC name is dimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate
PubChem CID132506682
Molecular FormulaC22H24F3NO6S
Molecular Weight487.50 g/mol
Exact Mass487.13
IUPAC Namedimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](C[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H24F3NO6S/c1-14-9-11-16(12-10-14)33(29,30)26-18(15-7-5-4-6-8-15)13-17(22(23,24)25)19(20(27)31-2)21(28)32-3/h4-12,17-19,26H,13H2,1-3H3/t17-,18+/m0/s1
InChIKeyFDYKTYLTSOJUSH-ZWKOTPCHSA-N
XLogP3.55
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-methyl (1R,2R)-2-[(R)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247342
trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247349
trans-methyl (1R,2R)-2-[(R)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate
CID 3247366
Dimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate
CID 53384221
3-(4-Tert-butylphenyl)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 145963535
ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 102245223
trans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate
CID 3247367
Diethyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659122
(3R,4S,6R)-4-(Trifluoromethyl)-2-oxo-6-phenyl-1-tosylpiperidine-3-carboxylic acid methyl ester
CID 132506678
Diethyl 2-[(4-methylphenyl)sulfonylamino]-2-(3,3,3-trifluoro-2-phenylpropyl)propanedioate
CID 134954870
diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 134961382
Dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate
CID 154717510

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate (CID 132506682) is dimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H](C[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of dimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate?
The InChIKey is FDYKTYLTSOJUSH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H24F3NO6S/c1-14-9-11-16(12-10-14)33(29,30)26-18(15-7-5-4-6-8-15)13-17(22(23,24)25)19(20(27)31-2)21(28)32-3/h4-12,17-19,26H,13H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of dimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate?
dimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate has a molecular weight of 487.50 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S,4R)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutan-2-yl]propanedioate is sourced from PubChem (CID 132506682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).