[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H25F4NO4 — CID 139473068

IUPAC[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H](C)[C@H](C)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H25F4NO4/c1-10(14-8-7-13(20)9-15(14)19(21,22)23)12(3)27-16(25)11(2)24-17(26)28-18(4,5)6/h7-12H,1-6H3,(H,24,26)/t10-,11-,12+/m0/s1
InChIKeySDNCWPUMEHURNA-SDDRHHMPSA-N
MW407.40 g/mol
LogP4.79
Rot. Bonds5

About [(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 139473068) has the molecular formula C19H25F4NO4 and a molecular weight of 407.40 g/mol. Its IUPAC name is [(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID139473068
Molecular FormulaC19H25F4NO4
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC Name[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H](C)[C@H](C)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H25F4NO4/c1-10(14-8-7-13(20)9-15(14)19(21,22)23)12(3)27-16(25)11(2)24-17(26)28-18(4,5)6/h7-12H,1-6H3,(H,24,26)/t10-,11-,12+/m0/s1
InChIKeySDNCWPUMEHURNA-SDDRHHMPSA-N
XLogP4.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139472858
2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 103820796
[(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463718
[(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462070
[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139472872
[(2R)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162769122
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444945
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
CID 58180376
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl (2R)-2-[(5-fluoro-2-methylbenzoyl)amino]propanoate
CID 81003388
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
[(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462379

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 139473068) is [(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H](C)[C@H](C)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of [(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is SDNCWPUMEHURNA-SDDRHHMPSA-N. The full InChI is InChI=1S/C19H25F4NO4/c1-10(14-8-7-13(20)9-15(14)19(21,22)23)12(3)27-16(25)11(2)24-17(26)28-18(4,5)6/h7-12H,1-6H3,(H,24,26)/t10-,11-,12+/m0/s1.
What are the key properties of [(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 407.40 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 139473068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).