4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid

C23H30F3N3O8S — CID 7114686

IUPAC4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)CCN1C(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C23H30F3N3O8S/c1-13(2)20(22(34)37-3)27-21(33)17-12-15(9-10-29(17)18(30)7-8-19(31)32)28-38(35,36)16-6-4-5-14(11-16)23(24,25)26/h4-6,11,13,15,17,20,28H,7-10,12H2,1-3H3,(H,27,33)(H,31,32)/t15-,17-,20+/m0/s1
InChIKeyCIYIJKAGCKQCDQ-RIFZZMRRSA-N
MW565.57 g/mol
LogP1.52
Rot. Bonds10

About 4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid

4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 7114686) has the molecular formula C23H30F3N3O8S and a molecular weight of 565.57 g/mol. Its IUPAC name is 4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid
PubChem CID7114686
Molecular FormulaC23H30F3N3O8S
Molecular Weight565.57 g/mol
Exact Mass565.17
IUPAC Name4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)CCN1C(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C23H30F3N3O8S/c1-13(2)20(22(34)37-3)27-21(33)17-12-15(9-10-29(17)18(30)7-8-19(31)32)28-38(35,36)16-6-4-5-14(11-16)23(24,25)26/h4-6,11,13,15,17,20,28H,7-10,12H2,1-3H3,(H,27,33)(H,31,32)/t15-,17-,20+/m0/s1
InChIKeyCIYIJKAGCKQCDQ-RIFZZMRRSA-N
XLogP1.52
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid (CID 7114686) is 4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid is COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)CCN1C(=O)CCC(=O)O)C(C)C.
What is the InChIKey of 4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is CIYIJKAGCKQCDQ-RIFZZMRRSA-N. The full InChI is InChI=1S/C23H30F3N3O8S/c1-13(2)20(22(34)37-3)27-21(33)17-12-15(9-10-29(17)18(30)7-8-19(31)32)28-38(35,36)16-6-4-5-14(11-16)23(24,25)26/h4-6,11,13,15,17,20,28H,7-10,12H2,1-3H3,(H,27,33)(H,31,32)/t15-,17-,20+/m0/s1.
What are the key properties of 4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid?
4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 565.57 g/mol, XLogP of 1.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 7114686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).