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(S)-N-Boc-3-Amino-3-phenylpropanoic acid
(S)-N-Boc-3-Amino-3-phenylpropanoic acid ID: API-28941
CAS:103365-47-5
Supplier:APIchem

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SMILES:O(C(C)(C)C)C(=O)N[C@H](c1ccccc1)CC(=O)[O-]	ChemMol.com
FORMULA: C14H18NO4-
MASS: 264.2970
EXACT MASS: 264.1235831
TOTAL CHARGE: -1
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    4.5826     3.0000     0.0000 
   O   4    4.5826     3.4641     1.7320     0.0000 
   N   5    1.7320     1.7320     3.4641     3.0000     0.0000 
   C   6    1.0000     2.0000     5.0000     5.2915     2.6457     0.0000 
   C   7    2.6457     2.0000     2.6458     2.0000     1.0000     3.4641 
   C   8    3.4641     3.0000     3.0000     1.7321     1.7320     4.3589 
   C   9    3.0000     1.7321     1.7320     1.7320     1.7321     3.6056 
   C  10    2.0000     2.6457     5.5677     6.0828     3.6055     1.0000 
   C  11    1.4142     2.9093     5.8873     5.9940     3.1196     1.0000 
   C  12    1.4142     1.2393     4.1641     4.6981     2.5036     1.0000 
   C  13    1.0000     1.0000     3.6055     3.6056     1.0000     1.7320 
   C  14    3.6055     3.6055     4.0000     2.6458     2.0000     4.5826 
   C  15    4.3589     3.6056     2.6457     1.0000     2.6458     5.1962 
   C  16    4.0000     2.6458     1.0000     1.0000     2.6458     4.5826 
   C  17    4.5826     4.5826     4.5826     3.0000     3.0000     5.5678 
   C  18    5.1962     4.5826     3.4641     1.7320     3.4641     6.0828 
   C  19    5.2915     5.0000     4.3589     2.6458     3.6055     6.2450 
   H  20    2.2145     1.3800     2.6009     2.3716     0.8743     2.9435 
   H  21    2.4267     1.1267     2.1829     2.3451     1.4155     2.9898 
   H  22    3.1671     1.6279     1.4155     2.0295     2.1829     3.6167 
   H  23    1.8397     2.2900     4.0130     3.3533     0.6200     2.8292 
   H  24    1.9038     1.7777     4.5633     5.2360     3.1229     1.1766 
   H  25    2.0939     3.0874     6.0625     6.4560     3.8024     1.1766 
   H  26    2.6200     3.1407     5.9770     6.6018     4.2100     1.6200 
   H  27    2.0939     2.2883     5.1005     5.7523     3.5086     1.1766 
   H  28    1.0698     2.7583     5.6519     5.5993     2.6488     1.1766 
   H  29    1.9038     3.4980     6.4540     6.4690     3.5256     1.6200 
   H  30    1.9038     3.1762     6.1761     6.4244     3.6354     1.1766 
   H  31    1.9038     1.0063     3.6871     4.4046     2.6112     1.6200 
   H  32    1.0698     0.8248     3.8241     4.1828     1.8848     1.1766 
   H  33    3.2069     3.4849     4.3433     3.1408     1.7732     4.2029 
   H  34    4.4726     3.4849     2.0699     0.3800     2.8292     5.2330 
   H  35    4.8212     5.0104     5.1927     3.6200     3.3533     5.8193 
   H  36    5.7415     5.0104     3.5191     1.8397     4.0130     6.6018 
   H  37    5.8808     5.6200     4.8708     3.1408     4.2100     6.8428 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0001     1.7321     0.0000 
   C  10    4.3589     5.2915     4.3589     0.0000 
   C  11    4.0576     4.8439     4.3814     1.4142     0.0000 
   C  12    3.0880     4.0664     2.9671     1.4142     2.0000     0.0000 
   C  13    1.7320     2.6457     2.0000     2.6457     2.3942     1.5060 
   C  14    1.7320     1.0000     2.6458     5.5678     4.8715     4.5020 
   C  15    1.7321     1.0001     2.0000     6.0828     5.7616     4.7753 
   C  16    1.7321     2.0000     1.0000     5.2915     5.3785     3.8822 
   C  17    2.6457     1.7320     3.4641     6.5574     5.8079     5.5016 
   C  18    2.6458     1.7321     3.0000     7.0000     6.5724     5.7275 
   C  19    3.0000     2.0000     3.6056     7.2111     6.5927     6.0445 
   H  20    0.6200     1.6200     0.8744     3.7979     3.6233     2.4900 
   H  21    1.0812     2.0295     0.6200     3.7402     3.7865     2.3537 
   H  22    1.5968     2.3451     0.6199     4.2580     4.4804     2.8438 
   H  23    1.4157     1.8396     2.2901     3.8242     3.1085     2.8890 
   H  24    3.6933     4.6776     3.5055     1.0698     2.0939     0.6200 
   H  25    4.6402     5.5256     4.7546     0.6200     1.0698     1.9038 
   H  26    4.9340     5.8808     4.8708     0.6200     1.9038     1.9038 
   H  27    4.1517     5.1222     4.0203     0.6200     1.9038     1.0698 
   H  28    3.6233     4.3461     4.0596     1.9038     0.6200     2.0939 
   H  29    4.4984     5.2188     4.9033     1.9038     0.6200     2.6200 
   H  30    4.5352     5.3673     4.7624     1.0698     0.6200     2.0939 
   H  31    3.0021     4.0016     2.6845     1.9038     2.6200     0.6200 
   H  32    2.4900     3.4584     2.4675     1.9038     2.0939     0.6200 
   H  33    1.8396     1.4157     2.8292     5.2004     4.3957     4.2434 
   H  34    1.8397     1.4158     1.7732     6.0634     5.8868     4.7026 
   H  35    3.1407     2.2900     4.0130     6.8179     5.9601     5.8486 
   H  36    3.1408     2.2901     3.3533     7.4970     7.1312     6.1899 
   H  37    3.6200     2.6200     4.2101     7.8144     7.1616     6.6603 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0000     0.0000 
   C  15    3.4641     1.7321     0.0000 
   C  16    3.0000     3.0000     1.7320     0.0000 
   C  17    4.0000     1.0000     2.0000     3.6056     0.0000 
   C  18    4.3589     2.0000     1.0000     2.6457     1.7321     0.0000 
   C  19    4.5826     1.7320     1.7321     3.4641     1.0000     1.0001 
   H  20    1.2346     2.2901     2.2901     1.8397     3.2380     3.2380 
   H  21    1.4332     2.8113     2.5068     1.5968     3.7220     3.4977 
   H  22    2.1944     3.2657     2.5068     1.0812     4.0761     3.4977 
   H  23    1.4158     1.7732     2.8292     3.1408     2.7431     3.5192 
   H  24    2.1242     5.1218     5.3636     4.3791     6.1215     6.3252 
   H  25    2.9083     5.6972     6.3723     5.7166     6.6677     7.2530 
   H  26    3.2380     6.1810     6.6486     5.7745     7.1725     7.5792 
   H  27    2.5121     5.5055     5.8449     4.9080     6.5047     6.7943 
   H  28    2.0631     4.3054     5.2916     5.0589     5.2246     6.0631 
   H  29    2.9035     5.1410     6.1678     5.9032     6.0357     6.9313 
   H  30    2.8242     5.4494     6.2579     5.7474     6.3982     7.0993 
   H  31    1.6788     4.5627     4.6051     3.5215     5.5514     5.5863 
   H  32    0.8901     3.8823     4.1962     3.4258     4.8818     5.1350 
   H  33    2.7431     0.6200     2.2901     3.3533     1.4158     2.6200 
   H  34    3.5192     2.2901     0.6200     1.2347     2.6200     1.4158 
   H  35    4.3433     1.4158     2.6200     4.2100     0.6200     2.2901 
   H  36    4.8708     2.6200     1.4158     2.8292     2.2901     0.6200 
   H  37    5.1927     2.2901     2.2901     4.0131     1.4158     1.4158 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    3.6200     0.0000 
   H  21    4.0023     0.5869     0.0000 
   H  22    4.1712     1.3135     0.7971     0.0000 
   H  23    3.4849     1.4673     2.0284     2.7806     0.0000 
   H  24    6.6603     3.0880     2.9044     3.3141     3.4950     0.0000 
   H  25    7.3846     4.1178     4.1353     4.7150     3.9264     1.6640 
   H  26    7.8144     4.3589     4.2573     4.7187     4.4422     1.4142 
   H  27    7.0878     3.5582     3.4126     3.8470     3.8211     0.5374 
   H  28    6.0339     3.2498     3.4944     4.2364     2.5618     2.3532 
   H  29    6.8728     4.1110     4.3231     5.0412     3.4198     2.6924 
   H  30    7.1616     4.0576     4.1513     4.7926     3.6785     2.0000 
   H  31    6.0010     2.3826     2.1064     2.4487     3.0923     0.8768 
   H  32    5.4296     1.9062     1.8475     2.4415     2.2905     1.2400 
   H  33    2.2900     2.2900     2.8610     3.4355     1.3800     4.8566 
   H  34    2.2901     2.2901     2.3584     2.1693     3.1269     5.2625 
   H  35    1.4157     3.7058     4.2218     4.6304     3.0000     6.4649 
   H  36    1.4158     3.7058     3.8988     3.7874     4.1077     6.7752 
   H  37    0.6200     4.2400     4.6186     4.7657     4.0601     7.2769 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 
   H  28    1.6640     2.4531     2.2910     0.0000 
   H  29    1.4142     2.2910     2.4531     0.8768     0.0000 
   H  30    0.5374     1.4142     1.6640     1.2400     0.8768     0.0000 
   H  31    2.4531     2.2910     1.4142     2.6924     3.2400     2.6924 
   H  32    2.2910     2.4531     1.6640     2.0000     2.6924     2.3532 
   H  33    5.2761     5.8193     5.1981     3.8094     4.6212     4.9903 
   H  34    6.4059     6.6018     5.7673     5.4629     6.3377     6.3431 
   H  35    6.8758     7.4373     6.8162     5.3575     6.1282     6.5659 
   H  36    7.7766     8.0643     7.2596     6.6358     7.5077     7.6448 
   H  37    7.9747     8.4201     7.7007     6.5927     7.4203     7.7383 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    4.3843     3.6325     0.0000 
   H  34    4.4555     4.1597     2.8059     0.0000 
   H  35    5.9517     5.2332     1.6200     3.2400     0.0000 
   H  36    6.0043     5.6120     3.2400     1.6200     2.8059     0.0000 
   H  37    6.6209     6.0445     2.8059     2.8059     1.6199     1.6200 

              H  37
              -----------
   H  37    0.0000 



ATOMIC CHARGES
   O   1   -0.4446610199
   O   2   -0.2264505778
   O   3   -0.5497476220
   O   4   -0.5497476220
   N   5   -0.2739455126
   C   6    0.1067838206
   C   7    0.0565156589
   C   8   -0.0267563325
   C   9    0.0095213891
   C  10   -0.0253133903
   C  11   -0.0253133903
   C  12   -0.0253133903
   C  13    0.4012389924
   C  14   -0.0567942913
   C  15   -0.0567942913
   C  16    0.0438186052
   C  17   -0.0614425809
   C  18   -0.0614425809
   C  19   -0.0617402158
   H  20    0.0552792498
   H  21    0.0346080651
   H  22    0.0346080651
   H  23    0.1526155051
   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    0.0620880761
   H  34    0.0620880761
   H  35    0.0617671833
   H  36    0.0617671833
   H  37    0.0617583613


BOND ANGLES
   6    1   13   C3   O3   C2    120.001
   7    5   13   C3  Nam   C2    120.001
   7    5   23   C3  Nam   HC    119.998
  13    5   23   C2  Nam   HC    120.002
   1    6   10   O3   C3   C3    179.974
   1    6   11   O3   C3   C3     90.000
   1    6   12   O3   C3   C3     90.000
  10    6   11   C3   C3   C3     90.000
  10    6   12   C3   C3   C3     90.000
  11    6   12   C3   C3   C3    179.974
   5    7    8  Nam   C3  Car    120.001
   5    7    9  Nam   C3   C3    120.001
   5    7   20  Nam   C3   HC     59.999
   8    7    9  Car   C3   C3    119.998
   8    7   20  Car   C3   HC    179.974
   9    7   20   C3   C3   HC     60.002
   7    8   14   C3  Car  Car    120.001
   7    8   15   C3  Car  Car    119.998
  14    8   15  Car  Car  Car    120.001
   7    9   16   C3   C3  Cac    120.001
   7    9   21   C3   C3   HC     79.990
   7    9   22   C3   C3   HC    159.999
  16    9   21  Cac   C3   HC    160.009
  16    9   22  Cac   C3   HC     80.000
  21    9   22   HC   C3   HC     80.009
   6   10   25   C3   C3   HC     90.000
   6   10   26   C3   C3   HC    179.974
   6   10   27   C3   C3   HC     90.000
  25   10   26   HC   C3   HC     90.000
  25   10   27   HC   C3   HC    179.974
  26   10   27   HC   C3   HC     90.000
   6   11   28   C3   C3   HC     90.000
   6   11   29   C3   C3   HC    179.974
   6   11   30   C3   C3   HC     90.000
  28   11   29   HC   C3   HC     90.000
  28   11   30   HC   C3   HC    179.974
  29   11   30   HC   C3   HC     90.000
   6   12   24   C3   C3   HC     90.000
   6   12   31   C3   C3   HC    179.974
   6   12   32   C3   C3   HC     90.000
  24   12   31   HC   C3   HC     90.000
  24   12   32   HC   C3   HC    179.974
  31   12   32   HC   C3   HC     90.000
   1   13    2   O3   C2   O2    119.999
   1   13    5   O3   C2  Nam    120.001
   2   13    5   O2   C2  Nam    120.001
   8   14   17  Car  Car  Car    120.001
   8   14   33  Car  Car   HC    119.998
  17   14   33  Car  Car   HC    120.002
   8   15   18  Car  Car  Car    119.998
   8   15   34  Car  Car   HC    120.000
  18   15   34  Car  Car   HC    120.002
   3   16    4 O.co2  Cac O.co2    120.001
   3   16    9 O.co2  Cac   C3    119.999
   4   16    9 O.co2  Cac   C3    120.001
  14   17   19  Car  Car  Car    120.001
  14   17   35  Car  Car   HC    120.002
  19   17   35  Car  Car   HC    119.998
  15   18   19  Car  Car  Car    119.998
  15   18   36  Car  Car   HC    120.002
  19   18   36  Car  Car   HC    120.000
  17   19   18  Car  Car  Car    120.001
  17   19   37  Car  Car   HC    120.001
  18   19   37  Car  Car   HC    119.998


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


CHIRAL ATOMS
  36   18   19   37      0.026