2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C25H38FNO5 — CID 175718982

IUPAC2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)OCCc1ccc(C2CCOCC2)cc1
InChIInChI=1S/C25H38FNO5/c1-24(2,3)32-23(29)27(6)21(17-25(4,5)26)22(28)31-16-11-18-7-9-19(10-8-18)20-12-14-30-15-13-20/h7-10,20-21H,11-17H2,1-6H3/t21-/m0/s1
InChIKeyQJMHLXCKEFIQPC-NRFANRHFSA-N
MW451.58 g/mol
LogP5.04
Rot. Bonds8

About 2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 175718982) has the molecular formula C25H38FNO5 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Name2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID175718982
Molecular FormulaC25H38FNO5
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)OCCc1ccc(C2CCOCC2)cc1
InChIInChI=1S/C25H38FNO5/c1-24(2,3)32-23(29)27(6)21(17-25(4,5)26)22(28)31-16-11-18-7-9-19(10-8-18)20-12-14-30-15-13-20/h7-10,20-21H,11-17H2,1-6H3/t21-/m0/s1
InChIKeyQJMHLXCKEFIQPC-NRFANRHFSA-N
XLogP5.04
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate with MolForge

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Related Compounds

(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)-1-[(2R)-1-[[(2S)-4,4-dimethyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(oxan-4-yl)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate
CID 155282542
(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-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]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid
CID 161471401
[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane
CID 145192145
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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate
CID 165040291
(2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid
CID 145192083
[(2R)-1-[[(2S)-3-cyclopropyl-1-[2-[[(2S)-1-[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethoxy]-1-oxopropan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-2-[[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]oxyacetyl]-methylamino]-4-fluoro-4-methylpentanoate;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate
CID 165064346
(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
CID 157309236
CID 157309236
tert-butyl N-[(2S)-1-amino-3-(oxan-4-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 58330029
[(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid
CID 157419801
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of 2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 175718982) is 2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for 2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for 2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)OCCc1ccc(C2CCOCC2)cc1.
What is the InChIKey of 2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is QJMHLXCKEFIQPC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H38FNO5/c1-24(2,3)32-23(29)27(6)21(17-25(4,5)26)22(28)31-16-11-18-7-9-19(10-8-18)20-12-14-30-15-13-20/h7-10,20-21H,11-17H2,1-6H3/t21-/m0/s1.
What are the key properties of 2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 451.58 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-4-yl)phenyl]ethyl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 175718982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).