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Boc-L-alanine 4-nitrophenyl ester
Boc-L-alanine 4-nitrophenyl ester ID: API-45827
CAS:2483-49-0
Supplier:APIchem

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SMILES:O(C(C)(C)C)C(=O)NC(C)C(=O)Oc1ccc([N+](=O)[O-])cc1	ChemMol.com
FORMULA: C14H18N2O6
MASS: 310.3025
EXACT MASS: 310.1164863
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3589     0.0000 
   O   3    1.7321     3.6055     0.0000 
   O   4    3.6055     1.7321     3.6056     0.0000 
   O   5    8.7178     4.5826     8.1853     5.1962     0.0000 
   O   6    8.1854     4.5826     8.0000     4.5826     1.7320     0.0000 
   N   7    1.7320     2.6458     1.7321     2.0000     7.0000     6.5574 
   N   8    7.9373     4.0000     7.5498     4.3589     1.0000     1.0000 
   C   9    1.0000     5.1962     2.0000     4.5826     9.6437     9.1652 
   C  10    2.0000     6.0828     2.6458     5.5678    10.5830    10.1489 
   C  11    1.4142     5.7616     2.9094     4.8715    10.0463     9.4055 
   C  12    1.4142     4.7753     1.2393     4.5020     9.3312     9.0297 
   C  13    2.6458     1.7320     2.0000     1.7321     6.2450     6.0000 
   C  14    1.0000     3.4641     1.0001     3.0000     7.9373     7.5498 
   C  15    3.0000     2.0000     1.7320     2.6458     6.5574     6.5574 
   C  16    3.4641     1.0000     3.0000     1.0001     5.2915     5.0000 
   C  17    5.1962     1.0000     4.5826     2.0000     3.6055     3.6055 
   C  18    6.0828     1.7320     5.2915     3.0000     3.0000     3.4641 
   C  19    5.2915     1.7320     5.0000     1.7321     3.4641     3.0000 
   C  20    7.0000     3.0000     6.5574     3.4641     1.7320     1.7320 
   C  21    6.9282     2.6457     6.2450     3.6056     2.0000     2.6457 
   C  22    6.2450     2.6457     6.0000     2.6458     2.6457     2.0000 
   H  23    2.0939     6.3723     3.0875     5.6972    10.8018    10.2729 
   H  24    2.6200     6.6486     3.1408     6.1810    11.1707    10.7603 
   H  25    2.0939     5.8449     2.2884     5.5055    10.3966    10.0616 
   H  26    1.0698     5.2916     2.7584     4.3054     9.4949     8.8141 
   H  27    1.9038     6.1678     3.4981     5.1410    10.3367     9.6040 
   H  28    1.9038     6.2579     3.1763     5.4494    10.6053    10.0004 
   H  29    1.9038     5.3636     1.7777     5.1218     9.9306     9.6478 
   H  30    1.9038     4.6051     1.0063     4.5627     9.1870     9.0007 
   H  31    1.0698     4.1962     0.8248     3.8823     8.7348     8.4119 
   H  32    2.2146     2.2901     1.3800     2.2901     6.8428     6.6200 
   H  33    1.8397     2.8292     2.2901     1.7732     6.9386     6.3470 
   H  34    2.4825     2.5558     1.1121     2.9083     7.1345     7.0588 
   H  35    3.3533     2.3716     1.8396     3.2380     6.8179     6.9530 
   H  36    3.5505     1.4956     2.3520     2.5121     5.9890     6.0780 
   H  37    6.1647     1.8396     5.2100     3.3533     3.3533     4.0130 
   H  38    4.8399     1.8397     4.7206     1.2347     4.0130     3.3533 
   H  39    7.4716     3.1407     6.7055     4.2100     1.7732     2.8291 
   H  40    6.4222     3.1408     6.3328     2.8292     2.8292     1.7733 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    6.2450     0.0000 
   C   9    2.6457     8.8882     0.0000 
   C  10    3.6055     9.8489     1.0000     0.0000 
   C  11    3.1196     9.2302     1.0000     1.4142     0.0000 
   C  12    2.5036     8.6489     1.0000     1.4142     2.0000     0.0000 
   C  13    1.0001     5.5678     3.4641     4.3589     4.0576     3.0880 
   C  14    1.0000     7.2111     1.7320     2.6457     2.3942     1.5060 
   C  15    1.7321     6.0000     3.6056     4.3589     4.3814     2.9671 
   C  16    1.7321     4.5826     4.3589     5.2915     4.8440     4.0664 
   C  17    3.4641     3.0000     6.0828     7.0000     6.5724     5.7275 
   C  18    4.3589     2.6457     6.9282     7.8102     7.4785     6.4863 
   C  19    3.6056     2.6457     6.2450     7.2111     6.5928     6.0445 
   C  20    5.2915     1.0000     7.9373     8.8882     8.3184     7.6684 
   C  21    5.1962     1.7320     7.8102     8.7178     8.3023     7.4210 
   C  22    4.5826     1.7320     7.2111     8.1854     7.5143     7.0382 
   H  23    3.8024    10.0303     1.1766     0.6200     1.0698     1.9038 
   H  24    4.2100    10.4482     1.6200     0.6200     1.9038     1.9038 
   H  25    3.5086     9.7038     1.1766     0.6200     1.9038     1.0698 
   H  26    2.6488     8.6626     1.1766     1.9038     0.6200     2.0939 
   H  27    3.5256     9.4891     1.6200     1.9038     0.6200     2.6200 
   H  28    3.6354     9.8041     1.1766     1.0698     0.6200     2.0939 
   H  29    3.1229     9.2590     1.1766     1.0698     2.0939     0.6200 
   H  30    2.6112     8.5561     1.6200     1.9038     2.6200     0.6200 
   H  31    1.8848     8.0404     1.1766     1.9038     2.0939     0.6200 
   H  32    0.8744     6.1810     2.9436     3.7980     3.6234     2.4901 
   H  33    0.6200     6.1257     2.8292     3.8242     3.1085     2.8890 
   H  34    1.5201     6.5442     3.0148     3.7437     3.8295     2.3480 
   H  35    2.2901     6.3328     3.8242     4.4726     4.6791     3.0585 
   H  36    2.1115     5.4719     4.2047     4.9753     4.9493     3.5866 
   H  37    4.4726     3.1407     6.9559     7.7951     7.5754     6.4329 
   H  38    3.2069     3.1408     5.8142     6.7959     6.0987     5.6933 
   H  39    5.7415     1.8396     8.3333     9.2230     8.8570     7.9020 
   H  40    4.8212     1.8397     7.4070     8.3955     7.6325     7.3126 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    1.0000     2.0000     0.0000 
   C  16    1.0000     2.6458     1.7320     0.0000 
   C  17    2.6457     4.3589     3.0000     1.7320     0.0000 
   C  18    3.4641     5.1962     3.6055     2.6457     1.0000     0.0000 
   C  19    3.0000     4.5826     3.6055     2.0000     1.0000     1.7320 
   C  20    4.5826     6.2450     5.0000     3.6055     2.0000     1.7320 
   C  21    4.3589     6.0828     4.5826     3.4641     1.7320     1.0000 
   C  22    4.0000     5.5678     4.5826     3.0000     1.7320     2.0000 
   H  23    4.6403     2.9083     4.7546     5.5256     7.2530     8.1043 
   H  24    4.9340     3.2380     4.8708     5.8809     7.5792     8.3704 
   H  25    4.1517     2.5121     4.0203     5.1222     6.7943     7.5557 
   H  26    3.6234     2.0631     4.0596     4.3461     6.0631     6.9909 
   H  27    4.4985     2.9035     4.9033     5.2189     6.9313     7.8644 
   H  28    4.5353     2.8242     4.7624     5.3674     7.0993     7.9845 
   H  29    3.6933     2.1242     3.5055     4.6776     6.3252     7.0637 
   H  30    3.0021     1.6788     2.6845     4.0016     5.5863     6.2770 
   H  31    2.4901     0.8901     2.4675     3.4584     5.1350     5.9174 
   H  32    0.6200     1.2347     0.8743     1.6200     3.2380     4.0130 
   H  33    1.4158     1.4158     2.2901     1.8397     3.5192     4.4726 
   H  34    1.1766     1.4956     0.6200     2.1114     3.5505     4.2047 
   H  35    1.6199     2.3716     0.6200     2.2900     3.3533     3.8242 
   H  36    1.1766     2.5558     0.6200     1.5200     2.4825     3.0148 
   H  37    3.5191     5.2330     3.4849     2.8291     1.4157     0.6200 
   H  38    2.7431     4.2029     3.4849     1.7733     1.4158     2.2901 
   H  39    4.8707     6.6018     5.0104     4.0130     2.2900     1.4158 
   H  40    4.3433     5.8193     5.0104     3.3533     2.2901     2.6200 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    2.0000     1.0000     0.0000 
   C  22    1.0000     1.0000     1.7320     0.0000 
   H  23    7.3846     9.0888     8.9822     8.3386     0.0000 
   H  24    7.8144     9.4829     9.2900     8.7923     0.8768     0.0000 
   H  25    7.0878     8.7271     8.4905     8.0769     1.2400     0.8768 
   H  26    6.0340     7.7641     7.7867     6.9404     1.6640     2.4531 
   H  27    6.8729     8.6048     8.6515     7.7612     1.4142     2.2910 
   H  28    7.1616     8.8815     8.8313     8.0950     0.5374     1.4142 
   H  29    6.6604     8.2758     8.0085     7.6551     1.6640     1.4142 
   H  30    6.0010     7.5635     7.2388     7.0009     2.4531     2.2910 
   H  31    5.4296     7.0632     6.8393     6.4219     2.2910     2.4531 
   H  32    3.6200     5.1927     4.9340     4.6200     4.1179     4.3589 
   H  33    3.4849     5.2100     5.2330     4.4187     3.9264     4.4422 
   H  34    4.0750     5.5456     5.1724     5.0675     4.1517     4.2514 
   H  35    4.0601     5.3371     4.8212     5.0104     4.9271     4.9340 
   H  36    3.1879     4.4739     4.0019     4.1339     5.3613     5.4903 
   H  37    2.2900     2.2900     1.4158     2.6199     8.1308     8.3333 
   H  38    0.6201     2.2901     2.6200     1.4158     6.9319     7.4070 
   H  39    2.6199     1.4157     0.6200     2.2900     9.5084     9.7853 
   H  40    1.4158     1.4158     2.2901     0.6201     8.5059     9.0096 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.2910     0.0000 
   H  27    2.4531     0.8768     0.0000 
   H  28    1.6640     1.2400     0.8768     0.0000 
   H  29    0.5374     2.3532     2.6924     2.0000     0.0000 
   H  30    1.4142     2.6924     3.2400     2.6924     0.8768     0.0000 
   H  31    1.6640     2.0000     2.6924     2.3532     1.2400     0.8768 
   H  32    3.5583     3.2499     4.1111     4.0576     3.0880     2.3826 
   H  33    3.8211     2.5618     3.4198     3.6785     3.4950     3.0923 
   H  34    3.4004     3.5518     4.3734     4.1814     2.8865     2.0737 
   H  35    4.0622     4.4230     5.2351     4.9994     3.5291     2.6630 
   H  36    4.6403     4.5951     5.4522     5.3522     4.1248     3.2988 
   H  37    7.4958     7.1214     7.9982     8.0515     6.9873     6.1681 
   H  38    6.7147     5.5248     6.3483     6.6809     6.3130     5.7058 
   H  39    8.9715     8.3526     9.2213     9.3752     8.4789     7.6880 
   H  40    8.3299     7.0409     7.8333     8.2282     7.9324     7.3223 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.9062     0.0000 
   H  33    2.2905     1.4674     0.0000 
   H  34    1.8609     0.6949     2.1342     0.0000 
   H  35    2.6501     1.4157     2.8736     0.8768     0.0000 
   H  36    3.0793     1.3470     2.5890     1.2399     0.8768     0.0000 
   H  37    5.8916     4.0130     4.6666     4.1017     3.6055     2.8694 
   H  38    5.0738     3.3533     3.0074     3.8839     4.0017     3.1581 
   H  39    7.3323     5.4270     5.8080     5.6146     5.1927     4.4106 
   H  40    6.6928     4.9592     4.5826     5.4575     5.4752     4.6037 

              H  37      H  38      H  39      H  40
              --------------------------------------------
   H  37    0.0000 
   H  38    2.8059     0.0000 
   H  39    1.6200     3.2400     0.0000 
   H  40    3.2400     1.6200     2.8059     0.0000 



ATOMIC CHARGES
   O   1   -0.4446594400
   O   2   -0.4245502157
   O   3   -0.2264480456
   O   4   -0.2483198916
   O   5   -0.5760392898
   O   6    0.0414409472
   N   7   -0.2681555174
   N   8    0.0795949234
   C   9    0.1067838301
   C  10   -0.0253133903
   C  11   -0.0253133903
   C  12   -0.0253133903
   C  13    0.1208437581
   C  14    0.4014116073
   C  15   -0.0360880168
   C  16    0.3327069713
   C  17    0.1321057309
   C  18   -0.0128219661
   C  19   -0.0128219661
   C  20    0.2733763559
   C  21    0.0190537877
   C  22    0.0190537877
   H  23    0.0267782874
   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    0.0612566453
   H  33    0.1528356655
   H  34    0.0252821289
   H  35    0.0252821289
   H  36    0.0252821289
   H  37    0.0656324503
   H  38    0.0656324503
   H  39    0.0686323179
   H  40    0.0686323179


BOND ANGLES
   9    1   14   C3   O3   C2    120.001
  16    2   17   C2   O3  Car    120.001
  13    7   14   C3  Nam   C2    119.998
  13    7   33   C3  Nam   HC    120.000
  14    7   33   C2  Nam   HC    120.002
   5    8    6   O-  Ntr   O2    119.999
   5    8   20   O-  Ntr  Car    120.001
   6    8   20   O2  Ntr  Car    120.001
   1    9   10   O3   C3   C3    179.974
   1    9   11   O3   C3   C3     90.000
   1    9   12   O3   C3   C3     90.000
  10    9   11   C3   C3   C3     90.000
  10    9   12   C3   C3   C3     90.000
  11    9   12   C3   C3   C3    179.974
   9   10   23   C3   C3   HC     90.000
   9   10   24   C3   C3   HC    179.974
   9   10   25   C3   C3   HC     90.000
  23   10   24   HC   C3   HC     90.000
  23   10   25   HC   C3   HC    179.974
  24   10   25   HC   C3   HC     90.000
   9   11   26   C3   C3   HC     90.000
   9   11   27   C3   C3   HC    179.974
   9   11   28   C3   C3   HC     90.000
  26   11   27   HC   C3   HC     90.000
  26   11   28   HC   C3   HC    179.974
  27   11   28   HC   C3   HC     90.000
   9   12   29   C3   C3   HC     90.000
   9   12   30   C3   C3   HC    179.974
   9   12   31   C3   C3   HC     90.000
  29   12   30   HC   C3   HC     90.000
  29   12   31   HC   C3   HC    179.974
  30   12   31   HC   C3   HC     90.000
   7   13   15  Nam   C3   C3    120.001
   7   13   16  Nam   C3   C2    119.998
   7   13   32  Nam   C3   HC     60.002
  15   13   16   C3   C3   C2    120.001
  15   13   32   C3   C3   HC     59.999
  16   13   32   C2   C3   HC    179.974
   1   14    3   O3   C2   O2    120.001
   1   14    7   O3   C2  Nam    120.001
   3   14    7   O2   C2  Nam    119.998
  13   15   34   C3   C3   HC     89.999
  13   15   35   C3   C3   HC    179.974
  13   15   36   C3   C3   HC     90.001
  34   15   35   HC   C3   HC     90.000
  34   15   36   HC   C3   HC    179.974
  35   15   36   HC   C3   HC     90.000
   2   16    4   O3   C2   O2    120.001
   2   16   13   O3   C2   C3    120.001
   4   16   13   O2   C2   C3    119.998
   2   17   18   O3  Car  Car    120.001
   2   17   19   O3  Car  Car    120.001
  18   17   19  Car  Car  Car    119.999
  17   18   21  Car  Car  Car    120.001
  17   18   37  Car  Car   HC    119.998
  21   18   37  Car  Car   HC    120.002
  17   19   22  Car  Car  Car    120.001
  17   19   38  Car  Car   HC    120.002
  22   19   38  Car  Car   HC    119.997
   8   20   21  Ntr  Car  Car    120.001
   8   20   22  Ntr  Car  Car    120.001
  21   20   22  Car  Car  Car    119.999
  18   21   20  Car  Car  Car    120.001
  18   21   39  Car  Car   HC    120.002
  20   21   39  Car  Car   HC    119.998
  19   22   20  Car  Car  Car    120.001
  19   22   40  Car  Car   HC    119.997
  20   22   40  Car  Car   HC    120.002


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


CHIRAL ATOMS
  21   20   22   40    179.974