2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C22H29F4NO7 — CID 137361021

IUPAC2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)OC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C22H29F4NO7/c1-20(2,3)34-19(31)27(6)15(12-21(4,5)23)18(30)32-16(17(28)29)11-13-7-9-14(10-8-13)33-22(24,25)26/h7-10,15-16H,11-12H2,1-6H3,(H,28,29)
InChIKeyIWACFSPUEAUTKR-UHFFFAOYSA-N
MW495.47 g/mol
LogP4.50
Rot. Bonds9

About 2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid

2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 137361021) has the molecular formula C22H29F4NO7 and a molecular weight of 495.47 g/mol. Its IUPAC name is 2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID137361021
Molecular FormulaC22H29F4NO7
Molecular Weight495.47 g/mol
Exact Mass495.19
IUPAC Name2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)OC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C22H29F4NO7/c1-20(2,3)34-19(31)27(6)15(12-21(4,5)23)18(30)32-16(17(28)29)11-13-7-9-14(10-8-13)33-22(24,25)26/h7-10,15-16H,11-12H2,1-6H3,(H,28,29)
InChIKeyIWACFSPUEAUTKR-UHFFFAOYSA-N
XLogP4.50
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 122703489
(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 134521941
[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155282646
(1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane
CID 145192102
(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 155282521
(2S)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134521952
[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate
CID 155170438
(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 159297345
(2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 139569450
3-(4-ethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 163151307
(2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid
CID 130176860
[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate
CID 134521924

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 137361021) is 2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid is CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)OC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is IWACFSPUEAUTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F4NO7/c1-20(2,3)34-19(31)27(6)15(12-21(4,5)23)18(30)32-16(17(28)29)11-13-7-9-14(10-8-13)33-22(24,25)26/h7-10,15-16H,11-12H2,1-6H3,(H,28,29).
What are the key properties of 2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 495.47 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 137361021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).