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2-amino-3-(1-naphthyl)propanoic acid
2-amino-3-(1-naphthyl)propanoic acid ID: AN-10527
CAS:78306-92-0
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)C(N)Cc1c2c(ccc1)cccc2	99505
FORMULA: C13H13NO2
MASS: 215.2478
EXACT MASS: 215.0946287
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    2.0000     2.6458     0.0000 
   C   4    2.6458     2.0000     1.7321     0.0000 
   C   5    3.4641     3.0000     2.0000     1.0000     0.0000 
   C   6    4.3589     3.6055     3.0000     1.7320     1.0000     0.0000 
   C   7    1.7321     1.7320     1.0001     1.0000     1.7320     2.6457 
   C   8    5.1962     4.5826     3.6056     2.6457     1.7320     1.0000 
   C   9    3.6056     3.6055     1.7321     1.7320     1.0000     1.7320 
   C  10    4.5812     3.4483     3.6231     2.0073     1.7603     1.0417 
   C  11    5.2915     5.0000     3.4641     3.0000     2.0000     1.7320 
   C  12    4.5826     4.5826     2.6458     2.6457     1.7320     2.0000 
   C  13    6.1271     5.3334     4.6264     3.5080     2.6902     1.7760 
   C  14    1.0001     1.0000     1.7321     1.7320     2.6457     3.4641 
   C  15    5.6078     4.3831     4.6402     3.0488     2.7087     1.8001 
   C  16    6.3072     5.2484     5.0693     3.6691     3.0693     2.0693 
   H  17    2.4059     1.4332     2.0295     0.6200     1.5967     2.1829 
   H  18    3.1512     2.1943     2.3452     0.6200     1.0813     1.4156 
   H  19    2.2901     2.2901     0.8744     0.8743     1.2346     2.2145 
   H  20    3.2069     3.4849     1.2347     1.8397     1.4158     2.2901 
   H  21    4.2006     2.9279     3.5020     1.7865     1.8711     1.4559 
   H  22    5.8809     5.6200     4.0131     3.6200     2.6200     2.2901 
   H  23    4.8212     5.0104     2.8292     3.1408     2.2901     2.6200 
   H  24    6.6422     5.9200     5.0498     4.0532     3.1811     2.3300 
   H  25    5.8629     4.5036     5.0701     3.4079     3.2062     2.3594 
   H  26    1.7732     2.8292     0.6200     2.2901     2.6200     3.6200 
   H  27    2.6200     3.1408     0.6200     1.8397     1.7733     2.7431 
   H  28    6.9065     5.7973     5.6893     4.2751     3.6893     2.6893 
   H  29    0.6200     1.8397     2.6200     3.1408     4.0131     4.8708 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    2.0000     2.0000     0.0000 
   C  10    3.0072     1.7761     2.6799     0.0000 
   C  11    3.6055     1.0000     1.7320     2.6903     0.0000 
   C  12    3.0000     1.7320     1.0000     3.0416     1.0000     0.0000 
   C  13    4.4033     1.0416     3.0415     2.0693     1.7603     2.6799 
   C  14    1.0000     4.3589     3.0000     3.6019     4.5826     4.0000 
   C  15    4.0487     2.0694     3.5321     1.0416     3.0693     3.6766 
   C  16    4.6476     1.8001     3.6766     1.8001     2.7087     3.5321 
   H  17    1.0812     3.1512     2.3451     2.1891     3.5889     3.2657 
   H  18    1.5967     2.4060     2.0296     1.4341     2.9561     2.8114 
   H  19    0.6200     2.9435     1.3800     2.7587     3.0074     2.3800 
   H  20    1.7733     2.6200     0.6201     3.1710     2.2901     1.4158 
   H  21    2.7518     2.3301     2.8621     0.6200     3.1812     3.3913 
   H  22    4.2100     1.4158     2.2901     3.1851     0.6200     1.4158 
   H  23    3.3533     2.2901     1.4158     3.6616     1.4158     0.6201 
   H  24    4.9111     1.4559     3.3912     2.6893     1.8710     2.8620 
   H  25    4.3962     2.6893     4.0814     1.4559     3.6893     4.2806 
   H  26    1.4158     4.2100     2.2901     4.2260     4.0130     3.1408 
   H  27    1.4158     3.2069     1.2347     3.5091     2.9436     2.0699 
   H  28    5.2588     2.3594     4.2806     2.3594     3.2062     4.0814 
   H  29    2.2901     5.7415     4.2101     5.0049     5.8809     5.1927 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.2401     0.0000 
   C  15    1.8001     4.6206     0.0000 
   C  16    1.0416     5.3518     1.0417     0.0000 
   H  17    3.9345     1.4155     3.2051     3.9564     0.0000 
   H  18    3.1446     2.1828     2.4710     3.1699     0.7970     0.0000 
   H  19    3.9231     1.6200     3.7845     4.2707     1.2868     1.4767 
   H  20    3.6616     2.7431     4.0793     4.2811     2.3980     2.2861 
   H  21    2.6893     3.2036     1.4558     2.3594     1.7986     1.1667 
   H  22    1.8548     5.1927     3.4192     2.8837     4.2079     3.5651 
   H  23    3.1710     4.3433     4.2811     4.0793     3.7574     3.3701 
   H  24    0.6200     5.7817     2.3594     1.4558     4.5087     3.7264 
   H  25    2.3593     4.8642     0.6200     1.4559     3.4642     2.7994 
   H  26    5.2363     1.8397     5.2493     5.6893     2.4959     2.9097 
   H  27    4.2456     2.2901     4.4812     4.7913     2.2860     2.3981 
   H  28    1.4558     5.9431     1.4560     0.6201     4.5392     3.7605 
   H  29    6.6460     1.4158     6.0121     6.7654     2.8161     3.5956 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.1972     0.0000 
   H  21    2.6285     3.2669     0.0000 
   H  22    3.6055     2.8059     3.7143     0.0000 
   H  23    2.7431     1.6200     4.0042     1.6200     0.0000 
   H  24    4.3990     4.0042     3.3093     1.7531     3.2669     0.0000 
   H  25    4.2004     4.6049     1.6658     4.0334     4.8891     2.8788 
   H  26    1.4674     1.7320     4.0748     4.5380     3.2380     5.6474 
   H  27    1.0001     0.6582     3.4957     3.4641     2.2146     4.6210 
   H  28    4.8895     4.8891     2.8788     3.2971     4.6049     1.6658 
   H  29    2.8736     3.8242     4.5758     6.4759     5.4400     7.1774 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    5.6667     0.0000 
   H  27    4.9641     1.0739     0.0000 
   H  28    1.6658     6.3093     5.4074     0.0000 
   H  29    6.2198     2.3716     3.2400     7.3537     0.0000 



ATOMIC CHARGES
   O   1   -0.4795271389
   O   2   -0.2492426355
   N   3   -0.3181409613
   C   4   -0.0014741378
   C   5   -0.0376611832
   C   6   -0.0146458245
   C   7    0.1072502602
   C   8   -0.0176226230
   C   9   -0.0579162717
   C  10   -0.0537692014
   C  11   -0.0540132539
   C  12   -0.0609088651
   C  13   -0.0540214805
   C  14    0.3220373054
   C  15   -0.0611581954
   C  16   -0.0611663421
   H  17    0.0333761795
   H  18    0.0333761795
   H  19    0.0577174886
   H  20    0.0620478000
   H  21    0.0623701330
   H  22    0.0623619110
   H  23    0.0617845939
   H  24    0.0623618090
   H  25    0.0617763979
   H  26    0.1189642159
   H  27    0.1189642159
   H  28    0.0617762953
   H  29    0.2951033289


BOND ANGLES
  14    1   29   C2   O3   HO    119.998
   7    3   26   C3   N3   HC    120.000
   7    3   27   C3   N3   HC    119.998
  26    3   27   HC   N3   HC    120.002
   5    4    7  Car   C3   C3    120.001
   5    4   17  Car   C3   HC    160.004
   5    4   18  Car   C3   HC     80.006
   7    4   17   C3   C3   HC     79.995
   7    4   18   C3   C3   HC    159.993
  17    4   18   HC   C3   HC     79.998
   4    5    6   C3  Car  Car    120.001
   4    5    9   C3  Car  Car    120.001
   6    5    9  Car  Car  Car    119.999
   5    6    8  Car  Car  Car    120.001
   5    6   10  Car  Car  Car    119.116
   8    6   10  Car  Car  Car    120.884
   3    7    4   N3   C3   C3    120.001
   3    7   14   N3   C3   C2    119.998
   3    7   19   N3   C3   HC     60.002
   4    7   14   C3   C3   C2    120.001
   4    7   19   C3   C3   HC     59.999
  14    7   19   C2   C3   HC    179.974
   6    8   11  Car  Car  Car    120.001
   6    8   13  Car  Car  Car    120.879
  11    8   13  Car  Car  Car    119.120
   5    9   12  Car  Car  Car    120.001
   5    9   20  Car  Car   HC    120.002
  12    9   20  Car  Car   HC    119.997
   6   10   15  Car  Car  Car    119.558
   6   10   21  Car  Car   HC    120.218
  15   10   21  Car  Car   HC    120.223
   8   11   12  Car  Car  Car    119.999
   8   11   22  Car  Car   HC    120.001
  12   11   22  Car  Car   HC    120.001
   9   12   11  Car  Car  Car    120.001
   9   12   23  Car  Car   HC    119.997
  11   12   23  Car  Car   HC    120.002
   8   13   16  Car  Car  Car    119.563
   8   13   24  Car  Car   HC    120.214
  16   13   24  Car  Car   HC    120.223
   1   14    2   O3   C2   O2    120.001
   1   14    7   O3   C2   C3    119.998
   2   14    7   O2   C2   C3    120.001
  10   15   16  Car  Car  Car    119.558
  10   15   25  Car  Car   HC    120.230
  16   15   25  Car  Car   HC    120.213
  13   16   15  Car  Car  Car    119.558
  13   16   28  Car  Car   HC    120.222
  15   16   28  Car  Car   HC    120.221


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


CHIRAL ATOMS
  25   15   16   28      0.026