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N-Boc-D-Phenylalaninol
N-Boc-D-Phenylalaninol ID: API-28657
CAS:106454-69-7
Supplier:APIchem

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SMILES:O(C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)CO	ChemMol.com
FORMULA: C14H21NO3
MASS: 251.3214
EXACT MASS: 251.1521435
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6457     0.0000 
   O   3    1.7320     1.0000     0.0000 
   N   4    1.7321     2.0000     1.7321     0.0000 
   C   5    2.6458     1.7321     2.0000     1.0000     0.0000 
   C   6    3.4641     2.6458     3.0000     1.7320     1.0000     0.0000 
   C   7    1.0000     3.0000     2.0000     2.6458     3.4641     4.3589 
   C   8    3.0000     1.0000     1.7320     1.7321     1.0001     1.7321 
   C   9    4.3589     3.0000     3.6056     2.6457     1.7320     1.0000 
   C  10    2.0000     3.6055     2.6457     3.6056     4.3589     5.2915 
   C  11    1.4142     3.8982     2.9093     3.1196     4.0576     4.8440 
   C  12    1.4142     2.1918     1.2393     2.5036     3.0881     4.0665 
   C  13    1.0000     1.7320     1.0000     1.0001     1.7321     2.6458 
   C  14    4.5826     2.6458     3.4641     3.0000     2.0000     1.7320 
   C  15    5.1962     4.0000     4.5826     3.4641     2.6457     1.7320 
   C  16    5.5678     3.4641     4.3589     4.0000     3.0000     2.6457 
   C  17    6.0828     4.5826     5.2915     4.3589     3.4641     2.6457 
   C  18    6.2450     4.3589     5.1962     4.5826     3.6055     3.0000 
   H  19    2.2146     1.2347     1.3800     0.8743     0.6201     1.6200 
   H  20    3.1022     2.8113     2.9561     1.4155     1.0812     0.6200 
   H  21    3.8918     3.2657     3.5889     2.1829     1.5968     0.6200 
   H  22    3.4978     1.5967     2.3451     2.0296     1.0813     1.4157 
   H  23    3.4978     1.0813     2.0296     2.3452     1.5968     2.1829 
   H  24    1.8397     2.6200     2.2901     0.6200     1.4158     1.8397 
   H  25    1.0698     1.8244     0.8248     1.8849     2.4901     3.4584 
   H  26    2.0938     3.1878     2.2883     3.5086     4.1517     5.1221 
   H  27    2.6200     4.0601     3.1408     4.2101     4.9341     5.8809 
   H  28    2.0938     4.0750     3.0874     3.8024     4.6403     5.5256 
   H  29    1.9037     4.1762     3.1762     3.6354     4.5352     5.3673 
   H  30    1.9038     4.4769     3.4981     3.5257     4.4985     5.2189 
   H  31    1.0697     3.7041     2.7583     2.6489     3.6233     4.3461 
   H  32    1.9038     1.7907     1.0062     2.6113     3.0021     4.0016 
   H  33    1.9037     2.6549     1.7777     3.1229     3.6933     4.6776 
   H  34    4.2029     2.0699     2.9435     2.7431     1.7733     1.8397 
   H  35    5.2330     4.3433     4.8212     3.5191     2.8291     1.8396 
   H  36    5.8193     3.5191     4.4726     4.3433     3.3533     3.1408 
   H  37    6.6018     5.1927     5.8808     4.8707     4.0130     3.1407 
   H  38    3.1407     0.6200     1.4158     2.6200     2.2901     3.1408 
   H  39    6.8428     4.8708     5.7415     5.1927     4.2100     3.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.6055     0.0000 
   C   9    5.1962     2.0000     0.0000 
   C  10    1.0000     4.3589     6.0828     0.0000 
   C  11    1.0000     4.3813     5.7616     1.4142     0.0000 
   C  12    1.0000     2.9671     4.7754     1.4142     2.0000     0.0000 
   C  13    1.7320     2.0000     3.4641     2.6457     2.3941     1.5060 
   C  14    5.2915     1.7321     1.0000     6.0828     5.9940     4.6981 
   C  15    6.0828     3.0000     1.0000     7.0000     6.5724     5.7275 
   C  16    6.2450     2.6458     1.7320     7.0000     6.9757     5.5982 
   C  17    6.9282     3.6056     1.7320     7.8102     7.4785     6.4863 
   C  18    7.0000     3.4641     2.0000     7.8102     7.6590     6.4296 
   H  19    2.9435     0.8743     2.2901     3.7979     3.6233     2.4900 
   H  20    4.0507     2.0295     1.5967     5.0192     4.4329     3.8942 
   H  21    4.8282     2.3452     1.0812     5.7859     5.2298     4.6121 
   H  22    4.1713     0.6200     1.4332     4.9563     4.9010     3.5748 
   H  23    4.0024     0.6200     2.1943     4.6695     4.8411     3.2561 
   H  24    2.8292     2.2901     2.8292     3.8242     3.1085     2.8890 
   H  25    1.1766     2.4675     4.1963     1.9037     2.0939     0.6200 
   H  26    1.1766     4.0202     5.8448     0.6201     1.9038     1.0697 
   H  27    1.6200     4.8708     6.6487     0.6201     1.9038     1.9038 
   H  28    1.1766     4.7545     6.3723     0.6200     1.0697     1.9037 
   H  29    1.1766     4.7624     6.2578     1.0698     0.6200     2.0939 
   H  30    1.6200     4.9033     6.1679     1.9038     0.6201     2.6200 
   H  31    1.1766     4.0596     5.2915     1.9037     0.6200     2.0938 
   H  32    1.6200     2.6845     4.6051     1.9038     2.6200     0.6201 
   H  33    1.1766     3.5054     5.3636     1.0697     2.0938     0.6200 
   H  34    4.8399     1.2347     1.4158     5.5843     5.5993     4.1829 
   H  35    6.1647     3.3533     1.4157     7.1150     6.5670     5.9061 
   H  36    6.4222     2.8292     2.2901     7.1151     7.2096     5.7018 
   H  37    7.4716     4.2100     2.2900     8.3704     7.9845     7.0637 
   H  38    3.3533     1.4157     3.3533     3.8242     4.3028     2.4443 
   H  39    7.5792     4.0131     2.6200     8.3704     8.2570     6.9793 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.6056     0.0000 
   C  15    4.3589     1.7320     0.0000 
   C  16    4.5826     1.0000     2.0000     0.0000 
   C  17    5.1962     2.0000     1.0000     1.7320     0.0000 
   C  18    5.2915     1.7320     1.7320     1.0000     1.0000     0.0000 
   H  19    1.2347     2.3716     3.2380     3.3533     4.0130     4.0601 
   H  20    2.4059     2.3451     2.1829     3.2657     3.1512     3.5889 
   H  21    3.1513     2.0295     1.4155     2.8113     2.4059     2.9561 
   H  22    2.5069     1.1266     2.4267     2.0783     2.9898     2.8555 
   H  23    2.5069     1.6278     3.1671     2.3874     3.6167     3.3038 
   H  24    1.4158     3.3533     3.5191     4.3433     4.4726     4.8212 
   H  25    0.8902     4.1829     5.1350     5.1132     5.9175     5.9080 
   H  26    2.5120     5.7523     6.7943     6.6343     7.5557     7.4843 
   H  27    3.2380     6.6019     7.5792     7.4970     8.3705     8.3334 
   H  28    2.9083     6.4560     7.2530     7.3996     8.1043     8.1703 
   H  29    2.8242     6.4244     7.0993     7.3908     7.9845     8.1157 
   H  30    2.9035     6.4691     6.9313     7.4602     7.8644     8.1028 
   H  31    2.0631     5.5993     6.0630     6.5928     6.9909     7.2267 
   H  32    1.6788     4.4046     5.5863     5.2531     6.2770     6.1314 
   H  33    2.1242     5.2361     6.3252     6.1077     7.0637     6.9674 
   H  34    3.2069     0.6201     2.2901     1.4158     2.6200     2.2901 
   H  35    4.4726     2.2900     0.6200     2.6199     1.4158     2.2900 
   H  36    4.8212     1.4158     2.6200     0.6201     2.2901     1.4158 
   H  37    5.7415     2.6199     1.4158     2.2900     0.6200     1.4157 
   H  38    2.2900     2.8292     4.3433     3.5192     4.8212     4.4726 
   H  39    5.8809     2.2901     2.2901     1.4158     1.4158     0.6200 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6309     0.0000 
   H  21    2.2129     0.7971     0.0000 
   H  22    1.2869     1.8728     1.9786     0.0000 
   H  23    1.4767     2.5703     2.7657     0.7970     0.0000 
   H  24    1.4674     1.3414     2.1356     2.4960     2.9097     0.0000 
   H  25    1.9062     3.2746     3.9967     3.0564     2.8319     2.2905 
   H  26    3.5582     4.9179     5.6547     4.6329     4.2672     3.8211 
   H  27    4.3589     5.6253     6.3862     5.4783     5.1376     4.4422 
   H  28    4.1178     5.1930     5.9787     5.3323     5.1153     3.9264 
   H  29    4.0576     4.9861     5.7808     5.3129     5.1756     3.6785 
   H  30    4.1111     4.7609     5.5553     5.3972     5.3889     3.4198 
   H  31    3.2499     3.8998     4.6961     4.5367     4.5666     2.5618 
   H  32    2.3826     3.9241     4.5837     3.3044     2.8718     3.0923 
   H  33    3.0880     4.5139     5.2286     4.1214     3.7353     3.4950 
   H  34    2.0000     2.3980     2.2860     0.7184     1.0201     3.1864 
   H  35    3.4457     2.1355     1.3413     2.8284     3.6051     3.4641 
   H  36    3.6200     3.7574     3.3700     2.3360     2.4457     4.7432 
   H  37    4.5801     3.5955     2.8161     3.5973     4.2353     4.9340 
   H  38    1.8396     3.3699     3.7574     1.9202     1.2046     3.2400 
   H  39    4.6469     4.2079     3.5650     3.4161     3.7987     5.4400 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.6639     0.0000 
   H  27    2.4531     0.8769     0.0000 
   H  28    2.2910     1.2400     0.8769     0.0000 
   H  29    2.3532     1.6640     1.4143     0.5374     0.0000 
   H  30    2.6924     2.4531     2.2911     1.4142     0.8768     0.0000 
   H  31    2.0000     2.2910     2.4531     1.6639     1.2399     0.8769 
   H  32    0.8768     1.4142     2.2911     2.4531     2.6924     3.2401 
   H  33    1.2399     0.5373     1.4142     1.6639     2.0000     2.6923 
   H  34    3.6999     5.2223     6.0828     5.9886     5.9940     6.1052 
   H  35    5.2974     6.9607     7.7106     7.3187     7.1214     6.8780 
   H  36    5.2630     6.7062     7.5792     7.5527     7.5867     7.7226 
   H  37    6.4863     8.1334     8.9385     8.6454     8.5056     8.3470 
   H  38    2.2098     3.3348     4.2101     4.3469     4.5138     4.9017 
   H  39    6.4723     8.0258     8.8822     8.7455     8.7044     8.7085 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.6923     0.0000 
   H  33    2.3531     0.8769     0.0000 
   H  34    5.2484     3.8503     4.6981     0.0000 
   H  35    6.0255     5.8267     6.5169     2.8059     0.0000 
   H  36    6.8678     5.3009     6.1717     1.6200     3.2400     0.0000 
   H  37    7.4785     6.8720     7.6478     3.2400     1.6200     2.8059 
   H  38    4.1741     1.9265     2.7990     2.2145     4.7431     3.4641 
   H  39    7.8332     6.6558     7.5033     2.8059     2.8059     1.6200 

              H  37      H  38      H  39
              ---------------------------------
   H  37    0.0000 
   H  38    5.4399     0.0000 
   H  39    1.6199     4.9340     0.0000 



ATOMIC CHARGES
   O   1   -0.4446655989
   O   2   -0.3931739885
   O   3   -0.2264579790
   N   4   -0.2757630347
   C   5    0.0532545704
   C   6   -0.0069445314
   C   7    0.1067837312
   C   8    0.0629655887
   C   9   -0.0455384993
   C  10   -0.0253133907
   C  11   -0.0253133907
   C  12   -0.0253133907
   C  13    0.4010620300
   C  14   -0.0585124623
   C  15   -0.0585124623
   C  16   -0.0615005799
   C  17   -0.0615005799
   C  18   -0.0617417006
   H  19    0.0524988909
   H  20    0.0331836637
   H  21    0.0331836637
   H  22    0.0575550379
   H  23    0.0575550379
   H  24    0.1523788024
   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    0.0267782874
   H  34    0.0620295415
   H  35    0.0620295415
   H  36    0.0617664490
   H  37    0.0617664490
   H  38    0.2094756490
   H  39    0.0617583555


BOND ANGLES
   7    1   13   C3   O3   C2    120.001
   8    2   38   C3   O3   HO    119.998
   5    4   13   C3  Nam   C2    119.998
   5    4   24   C3  Nam   HC    120.002
  13    4   24   C2  Nam   HC    120.000
   4    5    6  Nam   C3   C3    120.001
   4    5    8  Nam   C3   C3    119.998
   4    5   19  Nam   C3   HC     60.003
   6    5    8   C3   C3   C3    120.001
   6    5   19   C3   C3   HC    179.974
   8    5   19   C3   C3   HC     59.995
   5    6    9   C3   C3  Car    120.001
   5    6   20   C3   C3   HC     79.995
   5    6   21   C3   C3   HC    160.002
   9    6   20  Car   C3   HC    160.004
   9    6   21  Car   C3   HC     79.997
  20    6   21   HC   C3   HC     80.007
   1    7   10   O3   C3   C3    179.974
   1    7   11   O3   C3   C3     90.000
   1    7   12   O3   C3   C3     90.000
  10    7   11   C3   C3   C3     90.000
  10    7   12   C3   C3   C3     90.000
  11    7   12   C3   C3   C3    179.974
   2    8    5   O3   C3   C3    120.001
   2    8   22   O3   C3   HC    159.996
   2    8   23   O3   C3   HC     80.006
   5    8   22   C3   C3   HC     80.003
   5    8   23   C3   C3   HC    159.993
  22    8   23   HC   C3   HC     79.990
   6    9   14   C3  Car  Car    120.001
   6    9   15   C3  Car  Car    120.001
  14    9   15  Car  Car  Car    119.999
   7   10   26   C3   C3   HC     89.996
   7   10   27   C3   C3   HC    179.974
   7   10   28   C3   C3   HC     89.999
  26   10   27   HC   C3   HC     90.000
  26   10   28   HC   C3   HC    179.974
  27   10   28   HC   C3   HC     90.005
   7   11   29   C3   C3   HC     90.001
   7   11   30   C3   C3   HC    179.974
   7   11   31   C3   C3   HC     89.999
  29   11   30   HC   C3   HC     89.995
  29   11   31   HC   C3   HC    179.974
  30   11   31   HC   C3   HC     90.005
   7   12   25   C3   C3   HC     90.001
   7   12   32   C3   C3   HC    179.974
   7   12   33   C3   C3   HC     89.999
  25   12   32   HC   C3   HC     89.995
  25   12   33   HC   C3   HC    179.974
  32   12   33   HC   C3   HC     90.005
   1   13    3   O3   C2   O2    120.001
   1   13    4   O3   C2  Nam    119.998
   3   13    4   O2   C2  Nam    120.001
   9   14   16  Car  Car  Car    120.001
   9   14   34  Car  Car   HC    120.002
  16   14   34  Car  Car   HC    119.997
   9   15   17  Car  Car  Car    120.001
   9   15   35  Car  Car   HC    119.998
  17   15   35  Car  Car   HC    120.002
  14   16   18  Car  Car  Car    120.001
  14   16   36  Car  Car   HC    119.997
  18   16   36  Car  Car   HC    120.002
  15   17   18  Car  Car  Car    120.001
  15   17   37  Car  Car   HC    120.002
  18   17   37  Car  Car   HC    119.998
  16   18   17  Car  Car  Car    119.999
  16   18   39  Car  Car   HC    120.001
  17   18   39  Car  Car   HC    120.001


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


CHIRAL ATOMS
  37   17   18   39      0.026