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Boc-L-Glutamic acid
Boc-L-Glutamic acid ID: API-45699
CAS:2419-94-5
Supplier:APIchem

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SMILES:O(C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	ChemMol.com
FORMULA: C10H17NO6
MASS: 247.2451
EXACT MASS: 247.1055873
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3590     0.0000 
   O   3    1.7321     3.6055     0.0000 
   O   4    3.6055     1.7321     3.6055     0.0000 
   O   5    5.5678     3.0000     4.0000     4.5826     0.0000 
   O   6    4.3589     3.4641     2.6457     4.5826     1.7321     0.0000 
   N   7    1.7321     2.6458     1.7320     2.0000     4.3589     3.6055 
   C   8    1.0000     5.1962     2.0000     4.5826     6.0000     4.5826 
   C   9    2.6458     1.7321     2.0000     1.7320     3.4641     3.0000 
   C  10    3.0000     2.0000     1.7320     2.6457     2.6458     2.0000 
   C  11    2.0000     6.0828     2.6458     5.5677     6.5575     5.0000 
   C  12    1.4142     5.7617     2.9093     4.8715     6.8842     5.5372 
   C  13    1.4142     4.7754     1.2394     4.5020     5.1583     3.6524 
   C  14    4.0000     1.7321     2.6457     3.0000     1.7321     1.7320 
   C  15    1.0001     3.4641     1.0000     2.9999     4.5826     3.4641 
   C  16    3.4641     1.0001     2.9999     1.0000     3.6056     3.6055 
   C  17    4.5826     2.6458     2.9999     4.0000     1.0001     1.0000 
   H  18    2.6009     1.8397     2.3715     1.2346     4.0131     3.6200 
   H  19    3.1671     2.5068     1.6278     3.2657     2.4059     1.4332 
   H  20    2.4267     2.5069     1.1266     2.8113     3.1513     2.1944 
   H  21    2.0938     5.8449     2.2884     5.5054     6.0780     4.4738 
   H  22    2.6199     6.6486     3.1408     6.1809     6.9530     5.3370 
   H  23    2.0939     6.3723     3.0874     5.6972     7.0589     5.5456 
   H  24    1.9037     6.2578     3.1762     5.4494     7.1761     5.7362 
   H  25    1.9038     6.1679     3.4981     5.1410     7.4472     6.1363 
   H  26    1.0698     5.2916     2.7584     4.3054     6.6376     5.4023 
   H  27    1.0697     4.1963     0.8249     3.8823     4.8242     3.4445 
   H  28    1.9038     4.6051     1.0063     4.5627     4.6679     3.0975 
   H  29    1.9037     5.3636     1.7777     5.1217     5.5419     3.9477 
   H  30    3.9400     1.1266     2.8113     2.4267     2.1829     2.3451 
   H  31    4.5875     1.6279     3.2656     3.1671     1.4155     2.0295 
   H  32    1.8397     2.8292     2.2901     1.7732     4.8708     4.2100 
   H  33    4.8708     0.6200     4.2100     1.8397     3.3533     4.0130 
   H  34    5.9770     3.6200     4.3433     5.1927     0.6200     1.8397 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.0000     3.4641     0.0000 
   C  10    1.7320     3.6055     1.0000     0.0000 
   C  11    3.6055     1.0000     4.3589     4.3589     0.0000 
   C  12    3.1196     1.0000     4.0576     4.3813     1.4142     0.0000 
   C  13    2.5036     1.0000     3.0880     2.9671     1.4142     2.0000 
   C  14    2.6457     4.5826     1.7320     1.0000     5.2915     5.3785 
   C  15    1.0000     1.7321     1.7320     2.0000     2.6458     2.3942 
   C  16    1.7320     4.3589     1.0000     1.7320     5.2915     4.8439 
   C  17    3.4641     5.0000     2.6457     1.7320     5.5677     5.8873 
   H  18    0.8743     3.5191     0.6200     1.6200     4.4726     3.9717 
   H  19    2.1829     3.6167     1.5967     0.6200     4.2580     4.4804 
   H  20    1.4155     2.9898     1.0812     0.6200     3.7401     3.7865 
   H  21    3.5086     1.1766     4.1517     4.0203     0.6200     1.9037 
   H  22    4.2100     1.6199     4.9339     4.8707     0.6200     1.9037 
   H  23    3.8024     1.1766     4.6402     4.7545     0.6200     1.0698 
   H  24    3.6354     1.1766     4.5352     4.7624     1.0697     0.6200 
   H  25    3.5257     1.6200     4.4985     4.9033     1.9038     0.6201 
   H  26    2.6489     1.1766     3.6234     4.0596     1.9037     0.6200 
   H  27    1.8848     1.1766     2.4901     2.4675     1.9037     2.0938 
   H  28    2.6113     1.6200     3.0021     2.6845     1.9038     2.6200 
   H  29    3.1229     1.1766     3.6932     3.5054     1.0698     2.0939 
   H  30    2.4059     4.6339     1.4156     1.0813     5.4243     5.3483 
   H  31    3.1512     5.1957     2.1829     1.5968     5.9114     5.9767 
   H  32    0.6200     2.8292     1.4158     2.2901     3.8242     3.1085 
   H  33    3.1408     5.7415     2.2901     2.6200     6.6486     6.2578 
   H  34    4.8708     6.3328     4.0131     3.1408     6.8180     7.2506 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.8822     0.0000 
   C  15    1.5060     2.9999     0.0000 
   C  16    4.0664     2.0000     2.6457     0.0000 
   C  17    4.1641     1.0000     3.6055     3.0000     0.0000 
   H  18    3.3157     2.2901     1.8396     0.8743     3.2380     0.0000 
   H  19    2.8439     1.0812     2.1943     2.3451     1.4155     2.2128 
   H  20    2.3536     1.5968     1.4331     2.0295     2.1829     1.6309 
   H  21    1.0697     4.9080     2.5121     5.1221     5.1005     4.3482 
   H  22    1.9037     5.7744     3.2380     5.8808     5.9769     5.0727 
   H  23    1.9037     5.7166     2.9083     5.5255     6.0624     4.6766 
   H  24    2.0938     5.7473     2.8243     5.3673     6.1761     4.5015 
   H  25    2.6200     5.9032     2.9036     5.2188     6.4540     4.3452 
   H  26    2.0939     5.0589     2.0632     4.3461     5.6520     3.4720 
   H  27    0.6200     3.4258     0.8902     3.4584     3.8242     2.6971 
   H  28    0.6201     3.5214     1.6789     4.0016     3.6871     3.3372 
   H  29    0.6200     4.3790     2.1242     4.6776     4.5633     3.9348 
   H  30    4.0425     0.6200     2.9561     1.4332     1.5967     1.8777 
   H  31    4.5022     0.6200     3.5888     2.1944     1.0812     2.6726 
   H  32    2.8890     3.1407     1.4158     1.8396     4.0130     1.0000 
   H  33    5.3636     2.2901     4.0130     1.4158     3.1408     2.2901 
   H  34    5.4442     2.2901     5.0104     4.2101     1.4158     4.5801 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.8470     3.4126     0.0000 
   H  22    4.7187     4.2572     0.8768     0.0000 
   H  23    4.7150     4.1352     1.2399     0.8768     0.0000 
   H  24    4.7926     4.1512     1.6639     1.4142     0.5374     0.0000 
   H  25    5.0413     4.3232     2.4531     2.2910     1.4143     0.8769 
   H  26    4.2364     3.4944     2.2910     2.4530     1.6639     1.2399 
   H  27    2.4415     1.8475     1.6639     2.4530     2.2910     2.3531 
   H  28    2.4487     2.1063     1.4142     2.2910     2.4531     2.6923 
   H  29    3.3140     2.9043     0.5374     1.4142     1.6639     2.0000 
   H  30    1.4515     1.6889     5.0996     5.9461     5.7973     5.7704 
   H  31    1.6888     2.2064     5.5263     6.3936     6.3339     6.3571 
   H  32    2.7806     2.0284     3.8211     4.4422     3.9264     3.6785 
   H  33    3.1205     3.1205     6.4317     7.2234     6.9145     6.7745 
   H  34    2.8161     3.5956     6.3056     7.1725     7.3470     7.5027 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    2.6923     2.0000     0.0000 
   H  28    3.2401     2.6924     0.8769     0.0000 
   H  29    2.6924     2.3532     1.2399     0.8768     0.0000 
   H  30    5.8335     4.9679     3.5239     3.7637     4.5864     0.0000 
   H  31    6.4911     5.6388     4.0430     4.1358     4.9963     0.7971 
   H  32    3.4198     2.5618     2.2905     3.0924     3.4950     2.8161 
   H  33    6.6338     5.7617     4.7754     5.2126     5.9583     1.7102 
   H  34    7.8297     7.0441     5.1660     4.9147     5.7757     2.7806 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    3.5956     0.0000 
   H  33    2.0750     3.2380     0.0000 
   H  34    2.0285     5.4053     3.9665     0.0000 



ATOMIC CHARGES
   O   1   -0.4446593639
   O   2   -0.4793261881
   O   3   -0.2264479236
   O   4   -0.2489126900
   O   5   -0.4806098788
   O   6   -0.2510205525
   N   7   -0.2678901666
   C   8    0.1067838305
   C   9    0.1235575102
   C  10   -0.0139472016
   C  11   -0.0253133903
   C  12   -0.0253133903
   C  13   -0.0253133903
   C  14    0.0469680879
   C  15    0.4014197960
   C  16    0.3253679021
   C  17    0.3047661028
   H  18    0.0615313545
   H  19    0.0293586505
   H  20    0.0293586505
   H  21    0.0267782874
   H  22    0.0267782874
   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    0.0378137064
   H  31    0.0378137064
   H  32    0.1528461141
   H  33    0.2951129848
   H  34    0.2950511530


BOND ANGLES
   8    1   15   C3   O3   C2    120.001
  16    2   33   C2   O3   HO    120.000
  17    5   34   C2   O3   HO    119.998
   9    7   15   C3  Nam   C2    119.999
   9    7   32   C3  Nam   HC    120.001
  15    7   32   C2  Nam   HC    120.001
   1    8   11   O3   C3   C3    179.974
   1    8   12   O3   C3   C3     90.000
   1    8   13   O3   C3   C3     90.000
  11    8   12   C3   C3   C3     90.000
  11    8   13   C3   C3   C3     90.000
  12    8   13   C3   C3   C3    179.974
   7    9   10  Nam   C3   C3    120.001
   7    9   16  Nam   C3   C2    119.999
   7    9   18  Nam   C3   HC     59.999
  10    9   16   C3   C3   C2    120.001
  10    9   18   C3   C3   HC    179.974
  16    9   18   C2   C3   HC     59.999
   9   10   14   C3   C3   C3    120.001
   9   10   19   C3   C3   HC    160.004
   9   10   20   C3   C3   HC     79.997
  14   10   19   C3   C3   HC     79.995
  14   10   20   C3   C3   HC    160.002
  19   10   20   HC   C3   HC     80.007
   8   11   21   C3   C3   HC     89.999
   8   11   22   C3   C3   HC    179.974
   8   11   23   C3   C3   HC     90.001
  21   11   22   HC   C3   HC     90.000
  21   11   23   HC   C3   HC    179.974
  22   11   23   HC   C3   HC     90.000
   8   12   24   C3   C3   HC     89.999
   8   12   25   C3   C3   HC    179.974
   8   12   26   C3   C3   HC     90.001
  24   12   25   HC   C3   HC     90.005
  24   12   26   HC   C3   HC    179.974
  25   12   26   HC   C3   HC     89.995
   8   13   27   C3   C3   HC     89.999
   8   13   28   C3   C3   HC    179.974
   8   13   29   C3   C3   HC     90.001
  27   13   28   HC   C3   HC     90.005
  27   13   29   HC   C3   HC    179.974
  28   13   29   HC   C3   HC     89.995
  10   14   17   C3   C3   C2    120.001
  10   14   30   C3   C3   HC     80.004
  10   14   31   C3   C3   HC    160.002
  17   14   30   C2   C3   HC    159.996
  17   14   31   C2   C3   HC     79.997
  30   14   31   HC   C3   HC     79.999
   1   15    3   O3   C2   O2    119.998
   1   15    7   O3   C2  Nam    120.001
   3   15    7   O2   C2  Nam    120.001
   2   16    4   O3   C2   O2    119.998
   2   16    9   O3   C2   C3    120.001
   4   16    9   O2   C2   C3    120.001
   5   17    6   O3   C2   O2    120.001
   5   17   14   O3   C2   C3    119.998
   6   17   14   O2   C2   C3    120.001


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


CHIRAL ATOMS
  31   14   17    6    179.974