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1-[(1,1-Dimethylethoxy)carbonyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-histidine
1-[(1,1-Dimethylethoxy)carbonyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-histidine ID: API-31177
CAS:81379-52-4
Supplier:APIchem

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SMILES:[C@@H](Cc1ncn(c1)C(=O)OC(C)(C)C)(NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O	ChemMol.com
FORMULA: C26H27N3O6
MASS: 477.5091
EXACT MASS: 477.1899856
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7417     0.0000 
   N   3    0.7428     1.2853     0.0000 
   C   4    0.7428     1.2853     1.2872     0.0000 
   O   5    1.2873     1.4857     1.9662     0.7428     0.0000 
   O   6    1.2852     1.9627     1.4856     0.7416     1.2852     0.0000 
   C   7    1.2874     0.7464     1.9667     1.4833     1.2832     2.2249 
   N   8    1.9864     1.3237     2.6080     2.2218     1.9332     2.9630 
   C   9    2.4694     1.9185     3.1618     2.5037     2.0066     3.2148 
   N  10    2.2717     1.9215     3.0105     2.0928     1.4609     2.7382 
   C  11    1.5477     1.3227     2.2903     1.3580     0.8067     2.0346 
   C  12    1.2852     1.9627     0.7417     1.4856     2.2284     1.2872 
   O  13    1.9570     2.5646     1.2793     2.2203     2.9631     1.9578 
   O  14    1.4851     2.2268     1.2895     1.2841     1.9618     0.7391 
   C  15    2.2306     2.9723     1.9713     1.9648     2.5704     1.2852 
   C  16    2.6786     3.4027     2.5770     2.2269     2.6739     1.4853 
   C  17    3.7803     4.4737     3.7596     3.2215     3.4916     2.5110 
   C  18    4.5252     5.2207     4.4821     3.9676     4.2175     3.2580 
   C  19    4.9011     5.6234     4.7522     4.4171     4.7545     3.6824 
   C  20    4.6215     5.3600     4.3706     4.2308     4.6705     3.4899 
   C  21    3.8965     4.6370     3.6272     3.5417     4.0282     2.8062 
   C  22    3.4179     4.1453     3.2718     2.9685     3.3832     2.2273 
   C  23    2.6543     3.3169     2.7582     2.0446     2.2968     1.3691 
   C  24    2.2256     2.8033     2.5168     1.5231     1.6111     1.0318 
   C  25    2.6971     3.1544     3.1150     1.9550     1.7462     1.6720 
   C  26    3.4204     3.8983     3.7894     2.6820     2.4878     2.3120 
   C  27    3.7064     4.2747     3.9476     3.0016     2.9700     2.4748 
   C  28    3.3854     4.0294     3.5009     2.7468     2.8994     2.1024 
   C  29    2.8618     2.6160     3.6036     2.5287     1.8042     3.0643 
   O  30    2.9199     2.8607     3.6334     2.4177     1.6812     2.7995 
   O  31    3.5383     3.2058     4.2806     3.2574     2.5423     3.8082 
   C  32    4.1515     3.8863     4.8926     3.7837     3.0447     4.2541 
   C  33    4.8204     4.4958     5.5632     4.4944     3.7608     4.9873 
   C  34    4.1949     4.0577     4.9182     3.7136     2.9759     4.0709 
   C  35    4.7925     4.5787     5.5275     4.3634     3.6208     4.7636 

              C   7      N   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.7410     0.0000 
   C   9    1.1952     0.7391     0.0000 
   N  10    1.1973     1.1987     0.7393     0.0000 
   C  11    0.7399     1.2020     1.2008     0.7453     0.0000 
   C  12    2.5726     3.2627     3.7502     3.4902     2.7461     0.0000 
   O  13    3.2310     3.8868     4.4223     4.2041     3.4630     0.7347 
   O  14    2.6758     3.4112     3.7720     3.3746     2.6421     0.7483 
   C  15    3.4034     4.1422     4.4685     4.0212     3.3076     1.2951 
   C  16    3.7102     4.4477     4.6660     4.1264     3.4686     1.9717 
   C  17    4.6708     5.3871     5.4875     4.8613     4.2956     3.1719 
   C  18    5.4119     6.1242     6.2032     5.5606     5.0179     3.8679 
   C  19    5.8914     6.6197     6.7585     6.1461     5.5610     4.0782 
   C  20    5.7132     6.4525     6.6706     6.1100     5.4710     3.6580 
   C  21    5.0184     5.7593     6.0124     5.4827     4.8185     2.9133 
   C  22    4.4512     5.1874     5.3854     4.8219     4.1851     2.6179 
   C  23    3.4767     4.1900     4.2981     3.6894     3.1024     2.3024 
   C  24    2.8501     3.5373     3.5898     2.9600     2.4058     2.2536 
   C  25    3.0267     3.6347     3.5339     2.8326     2.4379     2.9457 
   C  26    3.7645     4.3545     4.2052     3.4842     3.1531     3.5372 
   C  27    4.2502     4.8908     4.8153     4.1133     3.7036     3.5634 
   C  28    4.1333     4.8259     4.8633     4.2088     3.6895     3.0217 
   C  29    1.9197     1.9225     1.3258     0.7458     1.3262     3.9978 
   O  30    2.2678     2.4710     1.9855     1.2862     1.5497     3.8978 
   O  31    2.4712     2.2716     1.5522     1.2873     1.9909     4.7134 
   C  32    3.1667     3.0129     2.2971     1.9695     2.6155     5.2649 
   C  33    3.7582     3.4957     2.7575     2.5788     3.2734     5.9684 
   C  34    3.3910     3.3905     2.7316     2.2312     2.7373     5.1933 
   C  35    3.8730     3.7502     3.0373     2.6780     3.2817     5.8487 

              O  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.2845     0.0000 
   C  15    1.4912     0.7456     0.0000 
   C  16    2.2319     1.2876     0.7407     0.0000 
   C  17    3.3946     2.4744     1.9182     1.2003     0.0000 
   C  18    4.0237     3.1930     2.5864     1.9062     0.7471     0.0000 
   C  19    4.1016     3.4777     2.7868     2.2225     1.2938     0.7437 
   C  20    3.5726     3.1469     2.4110     2.0088     1.4892     1.2850 
   C  21    2.8462     2.4154     1.6742     1.3566     1.2855     1.4829 
   C  22    2.7397     1.9914     1.3237     0.7447     0.7391     1.2841 
   C  23    2.7346     1.5543     1.3228     0.7418     1.1978     1.9353 
   C  24    2.8405     1.5574     1.6773     1.3566     1.9020     2.6137 
   C  25    3.5640     2.2798     2.4102     2.0041     2.2136     2.8286 
   C  26    4.0943     2.8234     2.7843     2.2160     2.0010     2.4674 
   C  27    4.0176     2.8170     2.5839     1.9020     1.3558     1.7417 
   C  28    3.3964     2.2776     1.9219     1.2030     0.7389     1.3576 
   C  29    4.7283     3.7637     4.3380     4.3199     4.8914     5.5459 
   O  30    4.6310     3.5336     4.0158     3.8847     4.3211     4.9400 
   O  31    5.4396     4.5038     5.0826     5.0557     5.5854     6.2199 
   C  32    5.9983     4.9769     5.4955     5.3776     5.7643     6.3460 
   C  33    6.6995     5.7054     6.2350     6.1214     6.4919     7.0600 
   C  34    5.9260     4.8090     5.2488     5.0384     5.2924     5.8273 
   C  35    6.5832     5.4989     5.9610     5.7656     6.0176     6.5419 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.7429     0.0000 
   C  21    1.2884     0.7448     0.0000 
   C  22    1.4880     1.2883     0.7424     0.0000 
   C  23    2.4610     2.4584     1.9318     1.1999     0.0000 
   C  24    3.1867     3.2020     2.6535     1.9342     0.7443     0.0000 
   C  25    3.4948     3.6493     3.1967     2.4550     1.2860     0.7416 
   C  26    3.1907     3.4902     3.1775     2.4535     1.4850     1.2879 
   C  27    2.4741     2.8294     2.6089     1.9311     1.2829     1.4816 
   C  28    2.0089     2.2179     1.9020     1.1992     0.7438     1.2890 
   C  29    6.1850     6.2381     5.6655     4.9640     3.7803     3.0362 
   O  30    5.6074     5.7223     5.1985     4.4744     3.2750     2.5451 
   O  31    6.8765     6.9563     6.3967     5.6888     4.4983     3.7560 
   C  32    7.0371     7.1921     6.6857     5.9572     4.7574     4.0341 
   C  33    7.7585     7.9277     7.4276     6.6978     5.4982     4.7769 
   C  34    6.5389     6.7535     6.2989     5.5596     4.3701     3.6818 
   C  35    7.2580     7.4819     7.0292     6.2900     5.1002     4.4090 

              C  25      C  26      C  27      C  28      C  29      O  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    0.7457     0.0000 
   C  27    1.2817     0.7362     0.0000 
   C  28    1.4860     1.2847     0.7411     0.0000 
   C  29    2.7259     3.2735     3.9651     4.1908     0.0000 
   O  30    2.1138     2.5898     3.3020     3.5992     0.7394     0.0000 
   O  31    3.3913     3.8757     4.5905     4.8722     0.7447     1.2886 
   C  32    3.5518     3.9131     4.6477     5.0314     1.2904     1.4932 
   C  33    4.2824     4.6114     5.3476     5.7566     1.9713     2.2372 
   C  34    3.1093     3.3641     4.0991     4.5536     1.4855     1.2960 
   C  35    3.8393     4.0753     4.8078     5.2787     1.9629     1.9657 

              O  31      C  32      C  33      C  34      C  35
              -------------------------------------------------------
   O  31    0.0000 
   C  32    0.7451     0.0000 
   C  33    1.2915     0.7439     0.0000 
   C  34    1.2837     0.7383     1.2825     0.0000 
   C  35    1.4855     0.7405     0.7493     0.7304     0.0000 



ATOMIC CHARGES
   C   1    0.2070615383
   C   2    0.0807735277
   N   3   -0.1584867053
   C   4    0.3847171885
   O   5   -0.2437345322
   O   6   -0.2437345322
   C   7    0.0807036361
   N   8   -0.2277926279
   C   9    0.1872910436
   N  10   -0.2233567782
   C  11    0.1022145887
   C  12    0.4216107927
   O  13   -0.2245502181
   O  14   -0.4328167931
   C  15    0.2187328298
   C  16    0.0883906209
   C  17   -0.0038379889
   C  18   -0.0003110332
   C  19   -0.0000197602
   C  20   -0.0003110332
   C  21   -0.0038379889
   C  22   -0.0148013613
   C  23   -0.0148013613
   C  24   -0.0038379889
   C  25   -0.0003110332
   C  26   -0.0000197602
   C  27   -0.0003110332
   C  28   -0.0038379889
   C  29    0.4222461879
   O  30   -0.2226306472
   O  31   -0.4396934123
   C  32    0.1380453485
   C  33    0.0437490918
   C  34    0.0437490918
   C  35    0.0437490918


BOND ANGLES
   2    1    4   C3   C3  Cac    119.943
   2    1    3   C3   C3  Nam    119.952
   3    1    4  Nam   C3  Cac    120.105
   1    2    7   C3   C3  Car    119.790
   1    3   12   C3  Nam   C2    119.945
   1    4    6   C3  Cac O.co2    119.951
   5    4    6 O.co2  Cac O.co2    119.941
   1    4    5   C3  Cac O.co2    120.108
   2    7   11   C3  Car  Car    125.743
   8    7   11  Nar  Car  Car    108.520
   2    7    8   C3  Car  Nar    125.737
   7    8    9  Car  Nar  Car    107.713
   8    9   10  Nar  Car  Nar    108.354
   9   10   11  Car  Nar  Car    107.969
   9   10   29  Car  Nar   C2    126.439
  11   10   29  Car  Nar   C2    125.592
   7   11   10  Car  Car  Nar    107.445
  13   12   14   O2   C2   O3    120.032
   3   12   13  Nam   C2   O2    120.104
   3   12   14  Nam   C2   O3    119.863
  12   14   15   C2   O3   C3    120.215
  14   15   16   O3   C3   C3    120.065
  15   16   22   C3   C3  Car    126.028
  22   16   23  Car   C3  Car    107.649
  15   16   23   C3   C3  Car    126.323
  18   17   22  Car  Car  Car    119.532
  22   17   28  Car  Car  Car    108.454
  18   17   28  Car  Car  Car    132.014
  17   18   19  Car  Car  Car    120.416
  18   19   20  Car  Car  Car    119.623
  19   20   21  Car  Car  Car    119.998
  20   21   22  Car  Car  Car    120.053
  16   22   17   C3  Car  Car    107.984
  16   22   21   C3  Car  Car    131.637
  17   22   21  Car  Car  Car    120.379
  24   23   28  Car  Car  Car    120.034
  16   23   28   C3  Car  Car    108.146
  16   23   24   C3  Car  Car    131.820
  23   24   25  Car  Car  Car    119.881
  24   25   26  Car  Car  Car    119.987
  25   26   27  Car  Car  Car    119.745
  26   27   28  Car  Car  Car    120.829
  23   28   27  Car  Car  Car    119.523
  17   28   23  Car  Car  Car    107.767
  17   28   27  Car  Car  Car    132.710
  10   29   30  Nar   C2   O2    120.000
  10   29   31  Nar   C2   O3    119.475
  30   29   31   O2   C2   O3    120.525
  29   31   32   C2   O3   C3    120.041
  31   32   33   O3   C3   C3    120.308
  31   32   34   O3   C3   C3    119.864
  31   32   35   O3   C3   C3    179.064
  33   32   34   C3   C3   C3    119.828
  33   32   35   C3   C3   C3     60.628
  34   32   35   C3   C3   C3     59.200


TORSION ANGLES
   7    8    9   10      0.026
   8    9   10   11      0.026
   8    9   10   29    179.974
   9   10   11    7      0.026
  29   10   11    7    179.974
  10   11    7    2    179.974
  10   11    7    8      0.026
   9   10   29   30    179.974
   9   10   29   31      0.026
  11   10   29   30      0.026
  11   10   29   31    179.974
  17   22   16   15    179.974
  17   22   16   23      0.026
  21   22   16   15      0.026
  21   22   16   23    179.974
  14   15   16   22    179.974
  14   15   16   23      0.026
  18   17   22   16    179.974
  18   17   22   21      0.026
  28   17   22   16      0.026
  28   17   22   21    179.974
  22   17   18   19      0.026
  28   17   18   19    179.974
  17   18   19   20      0.026
  18   19   20   21      0.026
  19   20   21   22      0.026
  20   21   22   16    179.974
  20   21   22   17      0.026
  24   23   28   27      0.026
  24   23   28   17    179.974
  16   23   28   27    179.974
  16   23   28   17      0.026
  28   23   24   25      0.026
  16   23   24   25    179.974
  23   24   25   26      0.026
  24   25   26   27      0.026
  25   26   27   28      0.026
  26   27   28   23      0.026
  26   27   28   17    179.974
  13   12   14   15      0.026
   3   12   14   15    179.974
  12   14   15   16    179.974
  22   16   23   28      0.026
  22   16   23   24    179.974
  15   16   23   28    179.974
  15   16   23   24      0.026
  23   28   17   22      0.026
  23   28   17   18    179.974
  27   28   17   22    179.974
  27   28   17   18      0.026
   1    3   12   13    179.974
   1    3   12   14      0.026
   4    1    2    7      0.026
   3    1    2    7    179.974
   1    2    7   11      0.026
   1    2    7    8    179.974
  11    7    8    9      0.026
   2    7    8    9    179.974
   2    1    4    6    179.974
   2    1    4    5      0.026
   3    1    4    6      0.026
   3    1    4    5    179.974
   2    1    3   12    179.974
   4    1    3   12      0.026
  10   29   31   32    179.974
  30   29   31   32      0.026
  29   31   32   33    179.974
  29   31   32   34      0.026
  29   31   32   35      0.026


CHIRAL ATOMS
  29   31   32   35      0.026


COMMENTS
t-butyloxycarbonyl