methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate

C25H25NO5S — CID 102195408

IUPACmethyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C25H25NO5S/c1-18-13-15-21(16-14-18)32(29,30)26-24(25(28)20-11-7-4-8-12-20)22(17-23(27)31-2)19-9-5-3-6-10-19/h3-16,22,24,26H,17H2,1-2H3/t22-,24-/m0/s1
InChIKeyFLIFZOQJQHJIJJ-UPVQGACJSA-N
MW451.54 g/mol
LogP3.87
Rot. Bonds9

About methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate

methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate (PubChem CID 102195408) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate
PubChem CID102195408
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Namemethyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C25H25NO5S/c1-18-13-15-21(16-14-18)32(29,30)26-24(25(28)20-11-7-4-8-12-20)22(17-23(27)31-2)19-9-5-3-6-10-19/h3-16,22,24,26H,17H2,1-2H3/t22-,24-/m0/s1
InChIKeyFLIFZOQJQHJIJJ-UPVQGACJSA-N
XLogP3.87
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate
CID 102346902
ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate
CID 139192786
methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate
CID 10569676
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
Ethyl 3-(9,10-dioxoanthracen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16115329
Ethyl 3-(6,7-dimethyl-5,8-dioxonaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16115454
4-methyl-N-[(2R)-3-oxo-2,3-diphenylpropyl]benzenesulfonamide
CID 24749451
methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate
CID 45112975
4-methyl-N-(4-oxo-2,4-diphenylbutyl)benzenesulfonamide
CID 101493508
ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate
CID 122227983
Ethyl 4-benzoyl-2-methylene-5-(4-methylphenylsulfonamido)-5-phenylpentanoate
CID 129861317
4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 134841621

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate?
The IUPAC name of methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate (CID 102195408) is methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate.
What is the SMILES notation for methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate?
The canonical SMILES for methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate is COC(=O)C[C@@H](c1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate?
The InChIKey is FLIFZOQJQHJIJJ-UPVQGACJSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-18-13-15-21(16-14-18)32(29,30)26-24(25(28)20-11-7-4-8-12-20)22(17-23(27)31-2)19-9-5-3-6-10-19/h3-16,22,24,26H,17H2,1-2H3/t22-,24-/m0/s1.
What are the key properties of methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate?
methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate has a molecular weight of 451.54 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate is sourced from PubChem (CID 102195408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).