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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:29:21 UTC

Update Date

2021-09-26 23:17:23 UTC

HMDB ID

HMDB0259684

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide

Description

N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide, also known as 3-[(2-{[(2,6-difluorophenyl)carbamoyl]formamido}-1-hydroxypropylidene)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate, belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2,6-difluorophenyl)-2-oxoglycyl-n-((1s)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-l-alaninamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309122100292D          

 38 39  0  0  0  0            999 V2000
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
M  END

HMDB0259684
     RDKit          3D
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6...
 55 56  0  0  0  0  0  0  0  0999 V2000
    1.6026   -0.3523    3.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553   -0.6523    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.0411    0.9623 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.8358    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.0888    0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -0.2260   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0272   -0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -1.0241   -0.9738 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8308   -0.4480   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255   -0.2188   -3.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -0.5515   -3.6795 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797    0.3521   -3.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342    0.6828   -3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0539    0.4596   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9904   -0.1120   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -0.3402    0.3338 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.2561    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    0.5233    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -0.7117    1.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -0.2680    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -1.4717    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -2.5061    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -3.5540    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -2.3784    2.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    0.4570    1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    0.5745    3.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    1.0478    1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    0.8704    0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    1.3095   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913    2.5450   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354    3.4007   -1.0846 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0363    2.9838   -1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821    4.1993   -2.2855 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1550    2.1726   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1253    0.9268   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2210    0.1341   -1.2201 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    0.5028   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0032   -0.7406    0.0074 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.4473    3.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -1.1498    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.6682    3.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -1.7671    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    1.0078    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -2.0786   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210    0.5411   -4.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7719    1.1313   -3.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9707    0.7342   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -1.3448    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    0.3806    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688   -1.2003   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -1.8923   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -2.0619    3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    2.1402    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    0.6150    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0398    2.5105   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 15  9  1  0
 37 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  3 43  1  0
  8 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 34 55  1  0
M  END

  Mrv1652309122100292D          

 38 39  0  0  0  0            999 V2000
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259684

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C22H17F6N3O7/c1-8(29-21(36)22(37)31-18-9(23)3-2-4-10(18)24)20(35)30-13(6-15(33)34)14(32)7-38-19-16(27)11(25)5-12(26)17(19)28/h2-5,8,13H,6-7H2,1H3,(H,29,36)(H,30,35)(H,31,37)(H,33,34)

> <INCHI_KEY>
VMPUKWSLCRUGSR-UHFFFAOYSA-N

> <FORMULA>
C22H17F6N3O7

> <MOLECULAR_WEIGHT>
549.382

> <EXACT_MASS>
549.097068877

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.792937772741524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[(2,6-difluorophenyl)carbamoyl]formamido}propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.158441137333334

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.207433006064603

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.513019054323375

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3153046337974

> <JCHEM_POLAR_SURFACE_AREA>
150.9

> <JCHEM_REFRACTIVITY>
114.15769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[(2,6-difluorophenyl)carbamoyl]formamido}propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259684
     RDKit          3D
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6...
 55 56  0  0  0  0  0  0  0  0999 V2000
    1.6026   -0.3523    3.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553   -0.6523    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.0411    0.9623 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.8358    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.0888    0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -0.2260   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0272   -0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -1.0241   -0.9738 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8308   -0.4480   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255   -0.2188   -3.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -0.5515   -3.6795 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797    0.3521   -3.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342    0.6828   -3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0539    0.4596   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9904   -0.1120   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -0.3402    0.3338 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.2561    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    0.5233    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -0.7117    1.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -0.2680    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -1.4717    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -2.5061    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -3.5540    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -2.3784    2.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    0.4570    1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    0.5745    3.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    1.0478    1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    0.8704    0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    1.3095   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913    2.5450   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354    3.4007   -1.0846 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0363    2.9838   -1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821    4.1993   -2.2855 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1550    2.1726   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1253    0.9268   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2210    0.1341   -1.2201 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    0.5028   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0032   -0.7406    0.0074 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.4473    3.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -1.1498    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.6682    3.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -1.7671    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    1.0078    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -2.0786   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210    0.5411   -4.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7719    1.1313   -3.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9707    0.7342   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -1.3448    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    0.3806    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688   -1.2003   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -1.8923   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -2.0619    3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    2.1402    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    0.6150    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0398    2.5105   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 15  9  1  0
 37 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  3 43  1  0
  8 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 34 55  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      13.337 -13.860   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       5.335 -12.320   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       2.667 -13.860   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       5.335 -18.480   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       8.002 -16.940   0.000  0.00  0.00           F+0
HETATM   25  N   UNK     0      17.338 -14.630   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      21.339 -13.860   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   37  F   UNK     0      21.339 -16.940   0.000  0.00  0.00           F+0
HETATM   38  F   UNK     0      24.006 -12.320   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   17                                                            
CONECT   24   16                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   32                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

COMPND    HMDB0259684
HETATM    1  C1  UNL     1       1.603  -0.352   3.152  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.555  -0.652   1.666  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.637  -0.041   0.962  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.632  -0.836   0.355  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.581  -2.089   0.424  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.757  -0.226  -0.377  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.850   1.027  -0.484  1.00  0.00           O  
HETATM    8  N2  UNL     1       5.756  -1.024  -0.974  1.00  0.00           N  
HETATM    9  C5  UNL     1       6.831  -0.448  -1.672  1.00  0.00           C  
HETATM   10  C6  UNL     1       6.726  -0.219  -3.028  1.00  0.00           C  
HETATM   11  F1  UNL     1       5.593  -0.551  -3.680  1.00  0.00           F  
HETATM   12  C7  UNL     1       7.780   0.352  -3.722  1.00  0.00           C  
HETATM   13  C8  UNL     1       8.934   0.683  -3.017  1.00  0.00           C  
HETATM   14  C9  UNL     1       9.054   0.460  -1.662  1.00  0.00           C  
HETATM   15  C10 UNL     1       7.990  -0.112  -0.982  1.00  0.00           C  
HETATM   16  F2  UNL     1       8.080  -0.340   0.334  1.00  0.00           F  
HETATM   17  C11 UNL     1       0.271  -0.256   1.064  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.321   0.523   0.058  1.00  0.00           O  
HETATM   19  N3  UNL     1      -0.992  -0.712   1.568  1.00  0.00           N  
HETATM   20  C12 UNL     1      -2.201  -0.268   0.913  1.00  0.00           C  
HETATM   21  C13 UNL     1      -2.882  -1.472   0.289  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.258  -2.506   1.244  1.00  0.00           C  
HETATM   23  O4  UNL     1      -3.814  -3.554   0.838  1.00  0.00           O  
HETATM   24  O5  UNL     1      -3.026  -2.378   2.599  1.00  0.00           O  
HETATM   25  C15 UNL     1      -3.103   0.457   1.841  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.742   0.574   3.002  1.00  0.00           O  
HETATM   27  C16 UNL     1      -4.404   1.048   1.461  1.00  0.00           C  
HETATM   28  O7  UNL     1      -4.726   0.870   0.118  1.00  0.00           O  
HETATM   29  C17 UNL     1      -5.857   1.310  -0.505  1.00  0.00           C  
HETATM   30  C18 UNL     1      -5.891   2.545  -1.084  1.00  0.00           C  
HETATM   31  F3  UNL     1      -4.835   3.401  -1.085  1.00  0.00           F  
HETATM   32  C19 UNL     1      -7.036   2.984  -1.713  1.00  0.00           C  
HETATM   33  F4  UNL     1      -7.082   4.199  -2.286  1.00  0.00           F  
HETATM   34  C20 UNL     1      -8.155   2.173  -1.758  1.00  0.00           C  
HETATM   35  C21 UNL     1      -8.125   0.927  -1.175  1.00  0.00           C  
HETATM   36  F5  UNL     1      -9.221   0.134  -1.220  1.00  0.00           F  
HETATM   37  C22 UNL     1      -6.974   0.503  -0.552  1.00  0.00           C  
HETATM   38  F6  UNL     1      -7.003  -0.741   0.007  1.00  0.00           F  
HETATM   39  H1  UNL     1       2.682  -0.447   3.450  1.00  0.00           H  
HETATM   40  H2  UNL     1       1.074  -1.150   3.687  1.00  0.00           H  
HETATM   41  H3  UNL     1       1.275   0.668   3.389  1.00  0.00           H  
HETATM   42  H4  UNL     1       1.655  -1.767   1.597  1.00  0.00           H  
HETATM   43  H5  UNL     1       2.735   1.008   0.871  1.00  0.00           H  
HETATM   44  H6  UNL     1       5.687  -2.079  -0.890  1.00  0.00           H  
HETATM   45  H7  UNL     1       7.721   0.541  -4.784  1.00  0.00           H  
HETATM   46  H8  UNL     1       9.772   1.131  -3.541  1.00  0.00           H  
HETATM   47  H9  UNL     1       9.971   0.734  -1.162  1.00  0.00           H  
HETATM   48  H10 UNL     1      -0.954  -1.345   2.389  1.00  0.00           H  
HETATM   49  H11 UNL     1      -1.895   0.381   0.070  1.00  0.00           H  
HETATM   50  H12 UNL     1      -3.769  -1.200  -0.317  1.00  0.00           H  
HETATM   51  H13 UNL     1      -2.155  -1.892  -0.470  1.00  0.00           H  
HETATM   52  H14 UNL     1      -3.700  -2.062   3.276  1.00  0.00           H  
HETATM   53  H15 UNL     1      -4.445   2.140   1.667  1.00  0.00           H  
HETATM   54  H16 UNL     1      -5.235   0.615   2.091  1.00  0.00           H  
HETATM   55  H17 UNL     1      -9.040   2.510  -2.243  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   17   42
CONECT    3    4   43
CONECT    4    5    5    6
CONECT    6    7    7    8
CONECT    8    9   44
CONECT    9   10   10   15
CONECT   10   11   12
CONECT   12   13   13   45
CONECT   13   14   46
CONECT   14   15   15   47
CONECT   15   16
CONECT   17   18   18   19
CONECT   19   20   48
CONECT   20   21   25   49
CONECT   21   22   50   51
CONECT   22   23   23   24
CONECT   24   52
CONECT   25   26   26   27
CONECT   27   28   53   54
CONECT   28   29
CONECT   29   30   30   37
CONECT   30   31   32
CONECT   32   33   34   34
CONECT   34   35   55
CONECT   35   36   37   37
CONECT   37   38
END

HMDB0259684
     RDKit          3D
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6...
 55 56  0  0  0  0  0  0  0  0999 V2000
    1.6026   -0.3523    3.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553   -0.6523    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.0411    0.9623 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.8358    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.0888    0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -0.2260   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0272   -0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -1.0241   -0.9738 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8308   -0.4480   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255   -0.2188   -3.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -0.5515   -3.6795 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797    0.3521   -3.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342    0.6828   -3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0539    0.4596   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9904   -0.1120   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -0.3402    0.3338 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.2561    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    0.5233    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -0.7117    1.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -0.2680    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -1.4717    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -2.5061    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -3.5540    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -2.3784    2.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    0.4570    1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    0.5745    3.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    1.0478    1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    0.8704    0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    1.3095   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913    2.5450   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354    3.4007   -1.0846 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0363    2.9838   -1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821    4.1993   -2.2855 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1550    2.1726   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1253    0.9268   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2210    0.1341   -1.2201 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    0.5028   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0032   -0.7406    0.0074 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.4473    3.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -1.1498    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.6682    3.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -1.7671    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    1.0078    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -2.0786   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210    0.5411   -4.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7719    1.1313   -3.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9707    0.7342   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -1.3448    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    0.3806    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688   -1.2003   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -1.8923   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -2.0619    3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    2.1402    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    0.6150    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0398    2.5105   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 15  9  1  0
 37 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  3 43  1  0
  8 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 34 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(2-{[(2,6-difluorophenyl)carbamoyl]formamido}-1-hydroxypropylidene)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate	HMDB

Chemical Formula

C₂₂H₁₇F₆N₃O₇

Average Molecular Weight

549.382

Monoisotopic Molecular Weight

549.097068877

IUPAC Name

3-(2-{[(2,6-difluorophenyl)carbamoyl]formamido}propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

Traditional Name

3-(2-{[(2,6-difluorophenyl)carbamoyl]formamido}propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F

InChI Identifier

InChI=1S/C22H17F6N3O7/c1-8(29-21(36)22(37)31-18-9(23)3-2-4-10(18)24)20(35)30-13(6-15(33)34)14(32)7-38-19-16(27)11(25)5-12(26)17(19)28/h2-5,8,13H,6-7H2,1H3,(H,29,36)(H,30,35)(H,31,37)(H,33,34)

InChI Key

VMPUKWSLCRUGSR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Anilide
Phenoxy compound
N-arylamide
Phenol ether
Gamma-keto acid
Halobenzene
Fluorobenzene
Alkyl aryl ether
Benzenoid
Monosaccharide
Keto acid
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Secondary carboxylic acid amide
Ketone
Carboxamide group
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.49	ALOGPS
logP	2.16	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	114.16 m³·mol⁻¹	ChemAxon
Polarizability	44.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.136	30932474
DeepCCS	[M-H]-	207.741	30932474
DeepCCS	[M-2H]-	240.624	30932474
DeepCCS	[M+Na]+	216.049	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F	4319.6	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F	2460.2	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F	3402.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #1	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3573.5	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #1	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3061.2	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #1	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	4860.1	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #10	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3427.8	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #10	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3091.7	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #10	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	4487.3	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #11	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3507.1	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #11	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	2991.8	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #11	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	4799.5	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #12	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3444.0	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #12	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3016.6	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #12	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	4438.4	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #13	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3392.5	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #13	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3136.4	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #13	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	4226.1	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #14	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	3402.2	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #14	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	3086.7	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #14	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	4313.3	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #2	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3514.3	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #2	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3041.1	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #2	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	4783.5	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #3	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3424.8	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #3	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3063.9	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #3	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	4426.0	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #4	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F	3425.5	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #4	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F	3113.4	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #4	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F	4313.6	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #5	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	3486.1	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #5	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	3055.6	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #5	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	4621.1	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #6	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3486.2	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #6	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	2998.0	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #6	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	4627.1	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #7	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3479.3	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #7	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3092.7	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #7	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	4527.9	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #8	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3537.2	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #8	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	2982.9	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #8	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	4804.5	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #9	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3433.0	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #9	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3016.1	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TMS,isomer #9	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	4587.3	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #1	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3506.7	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #1	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3040.2	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #1	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	4332.6	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #10	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3522.3	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #10	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	2959.4	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #10	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	4289.4	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #11	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3455.9	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #11	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3119.5	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #11	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	4117.0	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #12	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3489.3	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #12	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3058.1	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #12	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	4167.8	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #13	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3476.8	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #13	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	2971.2	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #13	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	4295.6	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #14	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3399.4	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #14	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3135.3	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #14	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	4088.7	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #15	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3417.2	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #15	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3085.4	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #15	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	4173.0	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #16	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3384.2	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #16	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3182.3	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #16	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3951.1	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #2	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3502.5	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #2	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3126.7	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #2	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	4215.2	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #3	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3542.9	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #3	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3011.6	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #3	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	4463.5	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #4	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3433.1	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #4	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3023.8	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #4	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	4265.6	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #5	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3418.9	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #5	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3109.0	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #5	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	4149.4	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #6	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3482.5	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #6	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3023.1	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #6	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	4431.5	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3431.0	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3076.2	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	4132.1	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #8	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3365.3	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #8	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3187.0	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #8	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3918.3	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #9	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	3392.4	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #9	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	3172.4	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TMS,isomer #9	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	3993.4	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #1	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3523.0	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #1	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3026.1	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #1	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	4074.9	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #2	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3467.4	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #2	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3164.7	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #2	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3907.8	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #3	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3482.5	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #3	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3111.9	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #3	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3945.4	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #4	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3453.9	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #4	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	3027.0	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #4	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C	4055.9	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #5	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3389.2	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #5	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3160.5	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #5	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3863.1	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #6	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3413.7	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #6	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3128.2	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #6	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3927.0	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3382.2	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3232.5	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3751.5	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #8	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3497.5	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #8	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3112.4	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #8	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3888.0	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #9	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3427.8	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #9	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3139.2	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,4TMS,isomer #9	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C)[Si](C)(C)C	3899.3	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #1	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3985.8	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #1	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3344.1	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #1	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4794.1	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #10	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3831.7	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #10	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3427.3	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #10	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4476.2	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #11	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3927.4	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #11	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3355.7	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #11	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4738.2	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #12	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	3887.1	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #12	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	3376.5	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #12	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4452.4	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #13	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3833.3	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #13	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3472.5	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #13	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4272.3	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #14	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	3838.2	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #14	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	3427.3	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #14	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	4335.9	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #2	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3936.8	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #2	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3350.3	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #2	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4727.8	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #3	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	3881.2	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #3	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	3407.0	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #3	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4433.9	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #4	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F	3847.7	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #4	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F	3437.7	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #4	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F	4327.8	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #5	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	3939.9	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #5	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	3377.1	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #5	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	4583.5	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #6	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	3908.5	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #6	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	3356.3	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #6	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4613.5	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #7	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3876.6	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #7	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3407.8	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #7	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4513.9	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #8	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3944.9	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #8	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3294.0	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #8	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4734.5	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #9	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	3882.2	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #9	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	3393.7	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,2TBDMS,isomer #9	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4573.5	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #1	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4097.8	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #1	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	3568.2	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #1	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4412.5	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #10	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4123.2	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #10	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	3517.6	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #10	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4377.6	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #11	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4075.7	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #11	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3618.6	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #11	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4245.5	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #12	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4088.0	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #12	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3555.5	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #12	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4270.1	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #13	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4100.0	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #13	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	3595.5	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #13	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4383.2	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #14	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4043.8	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #14	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3676.9	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #14	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4218.1	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #15	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4046.1	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #15	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3628.7	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #15	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4276.0	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #16	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3997.2	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #16	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3682.3	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #16	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4120.0	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #2	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4077.3	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #2	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3588.8	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #2	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4310.1	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #3	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4139.2	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #3	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3515.4	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #3	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4499.9	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #4	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4054.5	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #4	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	3598.7	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #4	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4358.2	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #5	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4011.1	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #5	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3604.4	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #5	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4259.3	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #6	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4096.8	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #6	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3582.1	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #6	CC(NC(=O)C(=O)NC1=C(F)C=CC=C1F)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4481.8	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4055.7	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	3641.3	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C	4255.1	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #8	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3982.7	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #8	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3698.0	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #8	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4083.0	Standard polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #9	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	4021.4	Semi standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #9	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	3661.1	Standard non polar	33892256
N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide,3TBDMS,isomer #9	CC(NC(=O)C(=O)N(C1=C(F)C=CC=C1F)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	4137.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64879889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75073471

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide (HMDB0259684)

MOL for HMDB0259684 (N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide)

3D MOL for HMDB0259684 (N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide)

3D SDF for HMDB0259684 (N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide)

3D-SDF for HMDB0259684 (N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide)

PDB for HMDB0259684 (N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide)

3D PDB for HMDB0259684 (N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide)

SMILES for HMDB0259684 (N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide)

INCHI for HMDB0259684 (N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide)

Structure for HMDB0259684 (N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide)

3D Structure for HMDB0259684 (N-(2,6-Difluorophenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-L-alaninamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra