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(2R)-3-(4-aminophenyl)-2-(tert-butoxycarbonylamino)propanoic acid
(2R)-3-(4-aminophenyl)-2-(tert-butoxycarbonylamino)propanoic acid ID: AN-7381
CAS:164332-89-2
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(C)(C)C)C(=O)N[C@H](Cc1ccc(N)cc1)C(=O)O	7019658
FORMULA: C14H20N2O4
MASS: 280.3196
EXACT MASS: 280.1423071
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6457     0.0000 
   O   3    1.7320     1.0000     0.0000 
   O   4    4.0000     1.7320     2.6457     0.0000 
   N   5    1.7321     2.0000     1.7321     2.6458     0.0000 
   N   6    7.2111     5.1962     6.0828     3.4641     5.5678     0.0000 
   C   7    1.0000     3.0000     2.0000     4.5826     2.6458     7.9373 
   C   8    2.6458     1.7321     2.0000     1.7321     1.0000     4.5826 
   C   9    3.4641     2.6458     3.0000     2.0000     1.7320     4.0000 
   C  10    4.3589     3.0000     3.6056     1.7321     2.6457     3.0000 
   C  11    2.0000     3.6055     2.6457     5.2915     3.6056     8.7178 
   C  12    1.4142     3.8982     2.9093     5.3785     3.1196     8.6251 
   C  13    1.4142     2.1918     1.2393     3.8823     2.5036     7.3218 
   C  14    1.0000     1.7320     1.0000     3.0000     1.0001     6.2450 
   C  15    3.0000     1.0000     1.7320     1.0000     1.7321     4.3589 
   C  16    5.1962     4.0000     4.5826     2.6458     3.4641     2.6457 
   C  17    4.5826     2.6458     3.4641     1.0001     3.0000     2.6457 
   C  18    6.0828     4.5826     5.2915     3.0000     4.3589     1.7320 
   C  19    5.5678     3.4641     4.3589     1.7321     4.0000     1.7320 
   C  20    6.2450     4.3589     5.1962     2.6458     4.5826     1.0000 
   H  21    2.2146     1.2347     1.3800     1.8397     0.8743     5.0104 
   H  22    3.1022     2.8113     2.9561     2.5068     1.4155     4.5875 
   H  23    3.8918     3.2657     3.5889     2.5069     2.1829     3.9399 
   H  24    1.0698     1.8244     0.8248     3.4258     1.8849     6.8230 
   H  25    2.0938     3.1878     2.2883     4.9080     3.5086     8.3630 
   H  26    2.6200     4.0601     3.1408     5.7745     4.2101     9.2231 
   H  27    2.0938     4.0750     3.0874     5.7166     3.8024     9.1009 
   H  28    1.9037     4.1762     3.1762     5.7474     3.6354     9.0673 
   H  29    1.9038     4.4769     3.4981     5.9033     3.5257     9.0808 
   H  30    1.0697     3.7041     2.7583     5.0589     2.6489     8.2059 
   H  31    1.9038     1.7907     1.0062     3.5214     2.6113     6.9849 
   H  32    1.9037     2.6549     1.7777     4.3791     3.1229     7.8379 
   H  33    1.8397     2.6200     2.2901     3.1408     0.6200     5.8193 
   H  34    5.2330     4.3433     4.8212     3.1408     3.5191     3.1407 
   H  35    4.2029     2.0699     2.9435     0.3800     2.7431     3.1408 
   H  36    6.6018     5.1927     5.8808     3.6200     4.8707     1.8396 
   H  37    5.8193     3.5191     4.4726     1.8397     4.3433     1.8397 
   H  38    3.1407     0.6200     1.4158     1.8396     2.6200     5.2330 
   H  39    7.6540     5.7415     6.6018     4.0130     5.9770     0.6200 
   H  40    7.4070     5.2330     6.1648     3.5191     5.8193     0.6201 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    4.3589     1.0000     0.0000 
   C  10    5.1962     1.7320     1.0000     0.0000 
   C  11    1.0000     4.3589     5.2915     6.0828     0.0000 
   C  12    1.0000     4.0576     4.8440     5.7616     1.4142     0.0000 
   C  13    1.0000     3.0881     4.0665     4.7754     1.4142     2.0000 
   C  14    1.7320     1.7321     2.6458     3.4641     2.6457     2.3941 
   C  15    3.6055     1.0001     1.7321     2.0000     4.3589     4.3813 
   C  16    6.0828     2.6457     1.7320     1.0000     7.0000     6.5724 
   C  17    5.2915     2.0000     1.7320     1.0000     6.0828     5.9940 
   C  18    6.9282     3.4641     2.6457     1.7320     7.8102     7.4785 
   C  19    6.2450     3.0000     2.6457     1.7320     7.0000     6.9757 
   C  20    7.0000     3.6055     3.0000     2.0000     7.8102     7.6590 
   H  21    2.9435     0.6201     1.6200     2.2901     3.7979     3.6233 
   H  22    4.0507     1.0812     0.6200     1.5967     5.0192     4.4329 
   H  23    4.8282     1.5968     0.6200     1.0812     5.7859     5.2298 
   H  24    1.1766     2.4901     3.4584     4.1963     1.9037     2.0939 
   H  25    1.1766     4.1517     5.1221     5.8448     0.6201     1.9038 
   H  26    1.6200     4.9341     5.8809     6.6487     0.6201     1.9038 
   H  27    1.1766     4.6403     5.5256     6.3723     0.6200     1.0697 
   H  28    1.1766     4.5352     5.3673     6.2578     1.0698     0.6200 
   H  29    1.6200     4.4985     5.2189     6.1679     1.9038     0.6201 
   H  30    1.1766     3.6233     4.3461     5.2915     1.9037     0.6200 
   H  31    1.6200     3.0021     4.0016     4.6051     1.9038     2.6200 
   H  32    1.1766     3.6933     4.6776     5.3636     1.0697     2.0938 
   H  33    2.8292     1.4158     1.8397     2.8292     3.8242     3.1085 
   H  34    6.1647     2.8291     1.8396     1.4157     7.1150     6.5670 
   H  35    4.8399     1.7733     1.8397     1.4158     5.5843     5.5993 
   H  36    7.4716     4.0130     3.1407     2.2900     8.3704     7.9845 
   H  37    6.4222     3.3533     3.1408     2.2901     7.1151     7.2096 
   H  38    3.3533     2.2901     3.1408     3.3533     3.8242     4.3028 
   H  39    8.4157     5.0104     4.3433     3.3533     9.2230     9.0673 
   H  40    8.0774     4.8212     4.3433     3.3533     8.8104     8.8153 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.5060     0.0000 
   C  15    2.9671     2.0000     0.0000 
   C  16    5.7275     4.3589     3.0000     0.0000 
   C  17    4.6981     3.6056     1.7321     1.7320     0.0000 
   C  18    6.4863     5.1962     3.6056     1.0000     2.0000     0.0000 
   C  19    5.5982     4.5826     2.6458     2.0000     1.0000     1.7320 
   C  20    6.4296     5.2915     3.4641     1.7320     1.7320     1.0000 
   H  21    2.4900     1.2347     0.8743     3.2380     2.3716     4.0130 
   H  22    3.8942     2.4059     2.0295     2.1829     2.3451     3.1512 
   H  23    4.6121     3.1513     2.3452     1.4155     2.0295     2.4059 
   H  24    0.6200     0.8902     2.4675     5.1350     4.1829     5.9175 
   H  25    1.0697     2.5120     4.0202     6.7943     5.7523     7.5557 
   H  26    1.9038     3.2380     4.8708     7.5792     6.6019     8.3705 
   H  27    1.9037     2.9083     4.7545     7.2530     6.4560     8.1043 
   H  28    2.0939     2.8242     4.7624     7.0993     6.4244     7.9845 
   H  29    2.6200     2.9035     4.9033     6.9313     6.4691     7.8644 
   H  30    2.0938     2.0631     4.0596     6.0630     5.5993     6.9909 
   H  31    0.6201     1.6788     2.6845     5.5863     4.4046     6.2770 
   H  32    0.6200     2.1242     3.5054     6.3252     5.2361     7.0637 
   H  33    2.8890     1.4158     2.2901     3.5191     3.3533     4.4726 
   H  34    5.9061     4.4726     3.3533     0.6200     2.2900     1.4158 
   H  35    4.1829     3.2069     1.2347     2.2901     0.6201     2.6200 
   H  36    7.0637     5.7415     4.2100     1.4158     2.6199     0.6200 
   H  37    5.7018     4.8212     2.8292     2.6200     1.4158     2.2901 
   H  38    2.4443     2.2900     1.4157     4.3433     2.8292     4.8212 
   H  39    7.8379     6.7056     4.8708     2.8292     3.1407     1.8397 
   H  40    7.4012     6.4222     4.4726     3.1408     2.8292     2.2901 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   H  21    3.3533     4.0601     0.0000 
   H  22    3.2657     3.5889     1.6309     0.0000 
   H  23    2.8113     2.9561     2.2129     0.7971     0.0000 
   H  24    5.1132     5.9080     1.9062     3.2746     3.9967     0.0000 
   H  25    6.6343     7.4843     3.5582     4.9179     5.6547     1.6639 
   H  26    7.4970     8.3334     4.3589     5.6253     6.3862     2.4531 
   H  27    7.3996     8.1703     4.1178     5.1930     5.9787     2.2910 
   H  28    7.3908     8.1157     4.0576     4.9861     5.7808     2.3532 
   H  29    7.4602     8.1028     4.1111     4.7609     5.5553     2.6924 
   H  30    6.5928     7.2267     3.2499     3.8998     4.6961     2.0000 
   H  31    5.2531     6.1314     2.3826     3.9241     4.5837     0.8768 
   H  32    6.1077     6.9674     3.0880     4.5139     5.2286     1.2399 
   H  33    4.3433     4.8212     1.4674     1.3414     2.1356     2.2905 
   H  34    2.6199     2.2900     3.4457     2.1355     1.3413     5.2974 
   H  35    1.4158     2.2901     2.0000     2.3980     2.2860     3.6999 
   H  36    2.2900     1.4157     4.5801     3.5955     2.8161     6.4863 
   H  37    0.6201     1.4158     3.6200     3.7574     3.3700     5.2630 
   H  38    3.5192     4.4726     1.8396     3.3699     3.7574     2.2098 
   H  39    2.2900     1.4158     5.4752     4.9034     4.2029     7.3218 
   H  40    1.8397     1.4158     5.1927     4.9496     4.3562     6.9359 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    1.2400     0.8769     0.0000 
   H  28    1.6640     1.4143     0.5374     0.0000 
   H  29    2.4531     2.2911     1.4142     0.8768     0.0000 
   H  30    2.2910     2.4531     1.6639     1.2399     0.8769     0.0000 
   H  31    1.4142     2.2911     2.4531     2.6924     3.2401     2.6923 
   H  32    0.5373     1.4142     1.6639     2.0000     2.6923     2.3531 
   H  33    3.8211     4.4422     3.9264     3.6785     3.4198     2.5618 
   H  34    6.9607     7.7106     7.3187     7.1214     6.8780     6.0255 
   H  35    5.2223     6.0828     5.9886     5.9940     6.1052     5.2484 
   H  36    8.1334     8.9385     8.6454     8.5056     8.3470     7.4785 
   H  37    6.7062     7.5792     7.5527     7.5867     7.7226     6.8678 
   H  38    3.3348     4.2101     4.3469     4.5138     4.9017     4.1741 
   H  39    8.8884     9.7416     9.5860     9.5294     9.5018     8.6251 
   H  40    8.4201     9.2900     9.2259     9.2277     9.2976     8.4285 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8769     0.0000 
   H  33    3.0923     3.4950     0.0000 
   H  34    5.8267     6.5169     3.4641     0.0000 
   H  35    3.8503     4.6981     3.1864     2.8059     0.0000 
   H  36    6.8720     7.6478     4.9340     1.6200     3.2400     0.0000 
   H  37    5.3009     6.1717     4.7432     3.2400     1.6200     2.8059 
   H  38    1.9265     2.7990     3.2400     4.7431     2.2145     5.4399 
   H  39    7.5241     8.3681     6.1810     3.2380     3.6739     1.7320 
   H  40    7.0209     7.8878     6.1235     3.6739     3.2380     2.4522 

              H  37      H  38      H  39      H  40
              --------------------------------------------
   H  37    0.0000 
   H  38    3.4641     0.0000 
   H  39    2.4522     5.8080     0.0000 
   H  40    1.7320     5.1961     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.4446592820
   O   2   -0.4793190555
   O   3   -0.2264477924
   O   4   -0.2489011780
   N   5   -0.2675814061
   N   6   -0.3579586359
   C   7    0.1067838310
   C   8    0.1269858245
   C   9    0.0013105568
   C  10   -0.0449615955
   C  11   -0.0253133903
   C  12   -0.0253133903
   C  13   -0.0253133903
   C  14    0.4014288380
   C  15    0.3256788124
   C  16   -0.0567658894
   C  17   -0.0567658894
   C  18   -0.0407917682
   C  19   -0.0407917682
   C  20    0.0245545915
   H  21    0.0618496658
   H  22    0.0336524494
   H  23    0.0336524494
   H  24    0.0267782874
   H  25    0.0267782874
   H  26    0.0267782874
   H  27    0.0267782874
   H  28    0.0267782874
   H  29    0.0267782874
   H  30    0.0267782874
   H  31    0.0267782874
   H  32    0.0267782874
   H  33    0.1528576434
   H  34    0.0620866670
   H  35    0.0620866670
   H  36    0.0635966560
   H  37    0.0635966560
   H  38    0.2951131130
   H  39    0.1423227118
   H  40    0.1423227118


BOND ANGLES
   7    1   14   C3   O3   C2    120.001
  15    2   38   C2   O3   HO    119.998
   8    5   14   C3  Nam   C2    119.998
   8    5   33   C3  Nam   HC    120.002
  14    5   33   C2  Nam   HC    120.000
  20    6   39  Car  Npl   HC    120.002
  20    6   40  Car  Npl   HC    119.997
  39    6   40   HC  Npl   HC    120.001
   1    7   11   O3   C3   C3    179.974
   1    7   12   O3   C3   C3     90.000
   1    7   13   O3   C3   C3     90.000
  11    7   12   C3   C3   C3     90.000
  11    7   13   C3   C3   C3     90.000
  12    7   13   C3   C3   C3    179.974
   5    8    9  Nam   C3   C3    120.001
   5    8   15  Nam   C3   C2    119.998
   5    8   21  Nam   C3   HC     60.003
   9    8   15   C3   C3   C2    120.001
   9    8   21   C3   C3   HC    179.974
  15    8   21   C2   C3   HC     59.995
   8    9   10   C3   C3  Car    120.001
   8    9   22   C3   C3   HC     79.995
   8    9   23   C3   C3   HC    160.002
  10    9   22  Car   C3   HC    160.004
  10    9   23  Car   C3   HC     79.997
  22    9   23   HC   C3   HC     80.007
   9   10   16   C3  Car  Car    120.001
   9   10   17   C3  Car  Car    120.001
  16   10   17  Car  Car  Car    119.999
   7   11   25   C3   C3   HC     89.996
   7   11   26   C3   C3   HC    179.974
   7   11   27   C3   C3   HC     89.999
  25   11   26   HC   C3   HC     90.000
  25   11   27   HC   C3   HC    179.974
  26   11   27   HC   C3   HC     90.005
   7   12   28   C3   C3   HC     90.001
   7   12   29   C3   C3   HC    179.974
   7   12   30   C3   C3   HC     89.999
  28   12   29   HC   C3   HC     89.995
  28   12   30   HC   C3   HC    179.974
  29   12   30   HC   C3   HC     90.005
   7   13   24   C3   C3   HC     90.001
   7   13   31   C3   C3   HC    179.974
   7   13   32   C3   C3   HC     89.999
  24   13   31   HC   C3   HC     89.995
  24   13   32   HC   C3   HC    179.974
  31   13   32   HC   C3   HC     90.005
   1   14    3   O3   C2   O2    120.001
   1   14    5   O3   C2  Nam    119.998
   3   14    5   O2   C2  Nam    120.001
   2   15    4   O3   C2   O2    120.001
   2   15    8   O3   C2   C3    120.001
   4   15    8   O2   C2   C3    119.998
  10   16   18  Car  Car  Car    120.001
  10   16   34  Car  Car   HC    119.998
  18   16   34  Car  Car   HC    120.002
  10   17   19  Car  Car  Car    120.001
  10   17   35  Car  Car   HC    120.002
  19   17   35  Car  Car   HC    119.997
  16   18   20  Car  Car  Car    120.001
  16   18   36  Car  Car   HC    120.002
  20   18   36  Car  Car   HC    119.998
  17   19   20  Car  Car  Car    120.001
  17   19   37  Car  Car   HC    119.997
  20   19   37  Car  Car   HC    120.002
   6   20   18  Npl  Car  Car    120.001
   6   20   19  Npl  Car  Car    120.001
  18   20   19  Car  Car  Car    119.999


TORSION ANGLES
  14    1    7   11    179.974
  14    1    7   12    179.974
  14    1    7   13      0.026
   7    1   14    3      0.026
   7    1   14    5    179.974
  38    2   15    4      0.026
  38    2   15    8    179.974
   9    8    5   14    179.974
   9    8    5   33      0.026
  15    8    5   14      0.026
  15    8    5   33    179.974
  21    8    5   14      0.026
  21    8    5   33    179.974
   8    5   14    1    179.974
   8    5   14    3      0.026
  33    5   14    1      0.026
  33    5   14    3    179.974
  39    6   20   18      0.026
  39    6   20   19    179.974
  40    6   20   18    179.974
  40    6   20   19      0.026
   1    7   11   25    179.974
   1    7   11   26    179.974
   1    7   11   27      0.026
  12    7   11   25    179.974
  12    7   11   26    179.974
  12    7   11   27      0.026
  13    7   11   25      0.026
  13    7   11   26      0.026
  13    7   11   27    179.974
   1    7   12   28    179.974
   1    7   12   29    179.974
   1    7   12   30      0.026
  11    7   12   28      0.026
  11    7   12   29      0.026
  11    7   12   30    179.974
  13    7   12   28    180.000
  13    7   12   29    180.000
  13    7   12   30    180.000
   1    7   13   24      0.026
   1    7   13   31      0.026
   1    7   13   32    179.974
  11    7   13   24    179.974
  11    7   13   31    179.974
  11    7   13   32      0.026
  12    7   13   24    180.000
  12    7   13   31    180.000
  12    7   13   32    180.000
   5    8    9   10    179.974
   5    8    9   22      0.026
   5    8    9   23      0.026
  15    8    9   10      0.026
  15    8    9   22    179.974
  15    8    9   23    179.974
  21    8    9   10      0.026
  21    8    9   22    179.974
  21    8    9   23    179.974
   5    8   15    2      0.026
   5    8   15    4    179.974
   9    8   15    2    179.974
   9    8   15    4      0.026
  21    8   15    2      0.026
  21    8   15    4    179.974
   8    9   10   16    179.974
   8    9   10   17      0.026
  22    9   10   16      0.026
  22    9   10   17    179.974
  23    9   10   16      0.026
  23    9   10   17    179.974
   9   10   16   18    179.974
   9   10   16   34      0.026
  17   10   16   18      0.026
  17   10   16   34    179.974
   9   10   17   19    179.974
   9   10   17   35      0.026
  16   10   17   19      0.026
  16   10   17   35    179.974
  10   16   18   20      0.026
  10   16   18   36    179.974
  34   16   18   20    179.974
  34   16   18   36      0.026
  10   17   19   20      0.026
  10   17   19   37    179.974
  35   17   19   20    179.974
  35   17   19   37      0.026
  16   18   20    6    179.974
  16   18   20   19      0.026
  36   18   20    6      0.026
  36   18   20   19    179.974
  17   19   20    6    179.974
  17   19   20   18      0.026
  37   19   20    6      0.026
  37   19   20   18    179.974


CHIRAL ATOMS
  37   19   20   18    179.974