methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate

C20H27F3N2O8S — CID 162974930

IUPACmethyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@]1(O)C[C@@H](O)[C@H](O)[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1)C(C)C
InChIInChI=1S/C20H27F3N2O8S/c1-10(2)15(17(28)33-3)24-18(29)19(30)8-13(16(27)14(26)9-19)25-34(31,32)12-6-4-5-11(7-12)20(21,22)23/h4-7,10,13-16,25-27,30H,8-9H2,1-3H3,(H,24,29)/t13-,14+,15+,16+,19+/m0/s1
InChIKeyOKCOTARZEAQDRC-YAFCLFEMSA-N
MW512.50 g/mol
LogP-0.09
Rot. Bonds7

About methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate

methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate (PubChem CID 162974930) has the molecular formula C20H27F3N2O8S and a molecular weight of 512.50 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate
PubChem CID162974930
Molecular FormulaC20H27F3N2O8S
Molecular Weight512.50 g/mol
Exact Mass512.14
IUPAC Namemethyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@]1(O)C[C@@H](O)[C@H](O)[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1)C(C)C
InChIInChI=1S/C20H27F3N2O8S/c1-10(2)15(17(28)33-3)24-18(29)19(30)8-13(16(27)14(26)9-19)25-34(31,32)12-6-4-5-11(7-12)20(21,22)23/h4-7,10,13-16,25-27,30H,8-9H2,1-3H3,(H,24,29)/t13-,14+,15+,16+,19+/m0/s1
InChIKeyOKCOTARZEAQDRC-YAFCLFEMSA-N
XLogP-0.09
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate (CID 162974930) is methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate is COC(=O)[C@H](NC(=O)[C@]1(O)C[C@@H](O)[C@H](O)[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate?
The InChIKey is OKCOTARZEAQDRC-YAFCLFEMSA-N. The full InChI is InChI=1S/C20H27F3N2O8S/c1-10(2)15(17(28)33-3)24-18(29)19(30)8-13(16(27)14(26)9-19)25-34(31,32)12-6-4-5-11(7-12)20(21,22)23/h4-7,10,13-16,25-27,30H,8-9H2,1-3H3,(H,24,29)/t13-,14+,15+,16+,19+/m0/s1.
What are the key properties of methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate?
methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate has a molecular weight of 512.50 g/mol, XLogP of -0.09, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 162974930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).