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N-Acetyl-L-tryptophan ethyl ester |
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ID: API-45628 CAS:2382-80-1 Supplier:APIchem SMILES:O(C(=O)[C@@H](N(C)C=O)Cc1c2c([nH]c1)cccc2)CC ChemMol.com FORMULA: C15H18N2O3
MASS: 274.3150
EXACT MASS: 274.1317424
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 N 5 C 6
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O 1 0.0000
O 2 1.7321 0.0000
O 3 2.6457 4.0000 0.0000
N 4 2.0000 2.6458 1.7320 0.0000
N 5 3.6854 1.9642 5.6654 4.0465 0.0000
C 6 2.6458 2.0000 3.4642 1.7321 2.5788 0.0000
C 7 1.7321 1.7320 2.6458 1.0001 3.0518 1.0000
C 8 3.0000 1.7320 4.3589 2.6458 1.6095 1.0000
C 9 3.9901 2.6031 5.2388 3.5072 1.6118 1.7763
C 10 4.3322 2.7036 5.9651 4.2573 0.9942 2.5818
C 11 2.7491 1.0956 4.6765 3.0842 0.9941 1.7763
C 12 1.0000 1.0000 3.0000 1.7321 2.8139 1.7321
C 13 4.7666 3.5355 5.6142 3.9113 2.5577 2.2532
C 14 5.3305 3.6832 6.9133 5.1910 1.8228 3.4782
C 15 3.0000 3.4641 2.0000 1.0000 4.5574 2.0001
C 16 5.6892 4.3309 6.6129 4.9112 2.9792 3.2418
C 17 5.9342 4.3920 7.2019 5.4721 2.6956 3.7443
C 18 1.7320 3.0000 1.0000 1.0000 4.6944 2.6458
C 19 1.0000 2.0000 3.4641 3.0001 3.8968 3.4641
C 20 1.7320 3.0000 3.6055 3.6055 4.8836 4.3589
H 21 2.8113 2.5068 3.1021 1.4156 3.1929 0.6200
H 22 3.2657 2.5069 3.8917 2.1829 2.6647 0.6200
H 23 2.2900 2.2901 2.6009 0.8743 3.3442 0.8743
H 24 2.2418 0.5168 4.4040 2.9388 1.4479 1.9693
H 25 3.9322 2.2071 6.0920 4.5302 0.6200 3.1515
H 26 4.7519 3.7140 5.3008 3.6485 3.0272 2.1272
H 27 5.6395 3.9397 7.3799 5.6729 1.9872 3.9873
H 28 3.0634 3.8121 1.4956 1.1765 5.0703 2.5558
H 29 3.6200 4.0130 2.3716 1.6199 4.9497 2.3716
H 30 3.0634 3.1995 2.5558 1.1766 4.0743 1.4956
H 31 6.1812 4.8918 6.9196 5.2538 3.5979 3.6503
H 32 6.5436 4.9793 7.8143 6.0858 3.2152 4.3602
H 33 1.2346 2.7431 1.4158 1.4158 4.5756 2.8293
H 34 1.0813 1.4332 3.7221 2.9561 3.2871 3.1022
H 35 1.5968 2.1943 4.0761 3.5889 3.9408 3.8917
H 36 2.1115 3.0634 4.2047 4.0751 4.8327 4.6403
H 37 2.2901 3.6200 3.8242 4.0601 5.4978 4.9340
H 38 1.5200 3.0634 3.0148 3.1880 5.0113 4.1518
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 2.6707 0.9941 0.0000
C 10 3.3250 1.6117 1.0000 0.0000
C 11 2.0844 0.9940 1.6095 1.6095 0.0000
C 12 1.0000 2.0000 2.9905 3.3731 1.8351 0.0000
C 13 3.2470 1.8228 1.0000 1.7320 2.5962 3.7755
C 14 4.2882 2.5576 1.7320 1.0000 2.5962 4.3730
C 15 1.7321 3.0000 3.6729 4.5610 3.6729 2.6458
C 16 4.2280 2.6956 1.7320 2.0000 3.3000 4.6904
C 17 4.6689 2.9792 2.0000 1.7320 3.3000 4.9431
C 18 1.7321 3.4641 4.3906 5.0512 3.7016 2.0000
C 19 2.6458 3.6055 4.5531 4.6999 3.0951 1.7320
C 20 3.4641 4.5825 5.5415 5.6990 4.0950 2.6457
H 21 1.0812 1.5968 2.2459 3.1295 2.3930 2.0295
H 22 1.5967 1.0813 1.4887 2.4293 2.0449 2.3452
H 23 0.6200 1.8397 2.6486 3.4440 2.4404 1.6200
H 24 1.9633 1.4478 2.2073 2.2073 0.6200 1.4314
H 25 3.5301 2.2072 2.2101 1.4479 1.4479 3.1514
H 26 3.1201 1.9872 1.4158 2.2901 2.8922 3.7908
H 27 4.7376 3.0271 2.2901 1.4158 2.8922 4.7177
H 28 2.1115 3.5505 4.2686 5.1344 4.1501 2.9083
H 29 2.2901 3.3532 3.9028 4.8443 4.1182 3.2380
H 30 1.5201 2.4825 3.0866 4.0014 3.2442 2.5121
H 31 4.6491 3.2152 2.2900 2.6199 3.8842 5.1882
H 32 5.2886 3.5979 2.6199 2.2900 3.8842 5.5552
H 33 1.8397 3.5191 4.4905 5.0476 3.5861 1.7733
H 34 2.4060 3.1102 4.0260 4.1124 2.5180 1.4156
H 35 3.1512 3.8981 4.7973 4.8189 3.2527 2.1828
H 36 3.8121 4.7390 5.6603 5.7093 4.1355 2.9083
H 37 4.0131 5.1927 6.1562 6.3186 4.7150 3.2379
H 38 3.1995 4.5067 5.4906 5.7559 4.1480 2.5121
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.0000 0.0000
C 15 3.8193 5.4048 0.0000
C 16 1.0000 1.7320 4.7955 0.0000
C 17 1.7320 1.0000 5.5054 1.0000 0.0000
C 18 4.8748 6.0197 1.7320 5.8725 6.3815 0.0000
C 19 5.4251 5.6699 4.0000 6.2841 6.3913 2.6458
C 20 6.3951 6.6662 4.5825 7.2703 7.3911 3.0000
H 21 2.5121 3.9762 1.4332 3.5109 4.1324 2.4059
H 22 1.7284 3.2183 2.1944 2.7283 3.3360 3.1512
H 23 3.0408 4.3518 1.2347 4.0403 4.6011 1.8397
H 24 3.1774 3.1774 3.6664 3.9140 3.9140 3.4078
H 25 3.1227 2.0433 5.1042 3.4394 3.0069 5.1042
H 26 0.6200 2.6200 3.4173 1.4158 2.2901 4.6392
H 27 2.6200 0.6200 5.9473 2.2901 1.4158 6.4597
H 28 4.4388 5.9987 0.6199 5.4153 6.1210 1.5200
H 29 3.8923 5.6232 0.6200 4.8274 5.6159 2.2900
H 30 3.1998 4.8174 0.6200 4.1755 4.8907 2.1114
H 31 1.4157 2.2900 5.0300 0.6200 1.4158 6.2364
H 32 2.2900 1.4157 6.0948 1.4158 0.6200 6.9997
H 33 5.0823 6.0379 2.2901 6.0670 6.4901 0.6200
H 34 4.9321 5.0726 3.9400 5.7572 5.8179 2.8114
H 35 5.7176 5.7538 4.5875 6.5249 6.5408 3.2657
H 36 6.5618 6.6461 5.0675 7.3913 7.4289 3.5505
H 37 7.0008 7.2845 5.0104 7.8835 8.0110 3.3533
H 38 6.2856 6.7436 4.1339 7.2009 7.4052 2.4826
C 19 C 20 H 21 H 22 H 23 H 24
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C 19 0.0000
C 20 1.0000 0.0000
H 21 3.7220 4.5429 0.0000
H 22 4.0761 4.9779 0.7971 0.0000
H 23 3.2379 4.0130 0.5870 1.3134 0.0000
H 24 2.4939 3.4923 2.5445 2.3803 2.4451 0.0000
H 25 3.9913 4.9458 3.7703 3.2745 3.8775 1.7221
H 26 5.4967 6.4362 2.2338 1.5254 2.8048 3.4235
H 27 5.8834 6.8674 4.5143 3.7772 4.8546 3.4235
H 28 4.0478 4.5067 2.0228 2.8002 1.7270 4.0747
H 29 4.6200 5.1927 1.7576 2.4187 1.7320 4.1744
H 30 4.0478 4.7390 0.8859 1.5992 0.9138 3.3240
H 31 6.8198 7.7974 3.8388 3.0897 4.3968 4.4924
H 32 6.9792 7.9792 4.7361 3.9390 5.2137 4.4924
H 33 2.0699 2.3799 2.7170 3.3947 2.1302 3.2028
H 34 0.6199 1.5967 3.4440 3.6945 3.0232 1.9061
H 35 0.6200 1.0812 4.2097 4.4883 3.7599 2.6330
H 36 1.1766 0.6200 4.8916 5.2512 4.3934 3.5172
H 37 1.6200 0.6200 5.0842 5.5540 4.5379 4.1117
H 38 1.1766 0.6199 4.2565 4.7701 3.6980 3.5764
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 3.6200 0.0000
H 27 2.0176 3.2400 0.0000
H 28 5.5948 4.0349 6.5312 0.0000
H 29 5.5214 3.4159 6.1928 0.8768 0.0000
H 30 4.6446 2.8005 5.3714 1.2400 0.8768 0.0000
H 31 4.0585 1.6199 2.8059 5.6452 4.9877 4.4159
H 32 3.4575 2.8059 1.6199 6.7124 6.1821 5.4777
H 33 4.9242 4.9153 6.4324 2.1343 2.8736 2.5890
H 34 3.3714 5.0512 5.2718 4.0822 4.5535 3.8924
H 35 3.9380 5.8469 5.9041 4.6575 5.2069 4.6007
H 36 4.8169 6.6585 6.7927 5.0373 5.6842 5.1724
H 37 5.5456 7.0271 7.4796 4.8733 5.6083 5.2181
H 38 5.1467 6.2676 6.9965 4.0019 4.7316 4.3511
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 1.6200 0.0000
H 33 6.4765 7.1100 0.0000
H 34 6.3089 6.3985 2.3069 0.0000
H 35 7.0851 7.1088 2.6882 0.7970 0.0000
H 36 7.9427 7.9993 2.9333 1.6343 0.8924 0.0000
H 37 8.4062 8.5992 2.7430 2.2128 1.6309 0.8768
H 38 7.6995 8.0072 1.8690 1.7880 1.5200 1.2400
H 37 H 38
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H 37 0.0000
H 38 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4636150626
O 2 -0.2487267337
O 3 -0.2793042724
N 4 -0.2933581247
N 5 -0.3603663285
C 6 0.0033794356
C 7 0.1264132707
C 8 -0.0200694017
C 9 0.0028923974
C 10 0.0467308755
C 11 0.0059798440
C 12 0.3281389760
C 13 -0.0523253793
C 14 -0.0377908147
C 15 0.0037689215
C 16 -0.0610664254
C 17 -0.0597838308
C 18 0.2029382484
C 19 0.0897098814
C 20 -0.0305876014
H 21 0.0337225208
H 22 0.0337225208
H 23 0.0619493326
H 24 0.0809746524
H 25 0.1653428483
H 26 0.0624170484
H 27 0.0638210581
H 28 0.0428601841
H 29 0.0428601841
H 30 0.0428601841
H 31 0.0617775400
H 32 0.0618219610
H 33 0.1253384975
H 34 0.0694463520
H 35 0.0694463520
H 36 0.0262269628
H 37 0.0262269628
H 38 0.0262269628
BOND ANGLES
19 1 12 C3 O3 C2 119.990
12 1 19 C2 O3 C3 119.990
1 19 20 O3 C3 C3 119.990
1 19 34 O3 C3 HC 80.005
1 19 35 O3 C3 HC 160.011
12 7 4 C2 C3 Nam 119.997
7 4 15 C3 Nam C3 120.001
7 4 18 C3 Nam C2 120.000
23 7 4 HC C3 Nam 59.994
7 4 15 C3 Nam C3 120.001
7 4 18 C3 Nam C2 120.000
18 4 15 C2 Nam C3 119.999
4 15 28 Nam C3 HC 90.002
4 15 29 Nam C3 HC 179.974
4 15 30 Nam C3 HC 89.998
15 4 18 C3 Nam C2 119.999
4 18 33 Nam C2 HC 120.001
11 5 10 Car Nar Car 108.094
5 10 14 Nar Car Car 132.146
25 5 10 HC Nar Car 125.952
5 10 14 Nar Car Car 132.146
10 5 11 Car Nar Car 108.094
5 11 24 Nar Car HC 125.948
25 5 11 HC Nar Car 125.953
5 11 24 Nar Car HC 125.948
10 5 25 Car Nar HC 125.952
11 5 25 Car Nar HC 125.953
8 6 7 Car C3 C3 119.996
6 7 4 C3 C3 Nam 120.000
6 7 12 C3 C3 C2 120.003
6 7 23 C3 C3 HC 60.005
21 6 7 HC C3 C3 79.995
6 7 4 C3 C3 Nam 120.000
6 7 12 C3 C3 C2 120.003
6 7 23 C3 C3 HC 60.005
22 6 7 HC C3 C3 159.996
6 7 4 C3 C3 Nam 120.000
6 7 12 C3 C3 C2 120.003
6 7 23 C3 C3 HC 60.005
7 6 8 C3 C3 Car 119.996
6 8 9 C3 Car Car 125.944
6 8 11 C3 Car Car 125.953
21 6 8 HC C3 Car 160.009
6 8 9 C3 Car Car 125.944
6 8 11 C3 Car Car 125.953
22 6 8 HC C3 Car 80.008
6 8 9 C3 Car Car 125.944
6 8 11 C3 Car Car 125.953
7 6 21 C3 C3 HC 79.995
8 6 21 Car C3 HC 160.009
22 6 21 HC C3 HC 80.001
7 6 22 C3 C3 HC 159.996
8 6 22 Car C3 HC 80.008
21 6 22 HC C3 HC 80.001
4 7 12 Nam C3 C2 119.997
23 7 12 HC C3 C2 179.974
4 7 23 Nam C3 HC 59.994
12 7 23 C2 C3 HC 179.974
11 8 9 Car Car Car 108.103
8 9 10 Car Car Car 107.848
8 9 13 Car Car Car 132.151
9 8 11 Car Car Car 108.103
8 11 24 Car Car HC 125.951
13 9 10 Car Car Car 120.001
9 10 14 Car Car Car 120.001
10 9 13 Car Car Car 120.001
9 13 16 Car Car Car 119.999
9 13 26 Car Car HC 120.001
26 13 16 HC Car Car 120.001
13 16 17 Car Car Car 120.001
13 16 31 Car Car HC 119.998
16 13 26 Car Car HC 120.001
27 14 17 HC Car Car 120.001
14 17 32 Car Car HC 119.998
17 14 27 Car Car HC 120.001
29 15 28 HC C3 HC 90.007
30 15 28 HC C3 HC 179.974
28 15 29 HC C3 HC 90.007
30 15 29 HC C3 HC 89.994
28 15 30 HC C3 HC 179.974
29 15 30 HC C3 HC 89.994
31 16 17 HC Car Car 120.002
16 17 32 Car Car HC 120.002
17 16 31 Car Car HC 120.002
34 19 20 HC C3 C3 160.005
19 20 36 C3 C3 HC 89.999
19 20 37 C3 C3 HC 179.974
19 20 38 C3 C3 HC 90.008
35 19 20 HC C3 C3 79.999
19 20 36 C3 C3 HC 89.999
19 20 37 C3 C3 HC 179.974
19 20 38 C3 C3 HC 90.008
20 19 34 C3 C3 HC 160.005
35 19 34 HC C3 HC 80.006
20 19 35 C3 C3 HC 79.999
34 19 35 HC C3 HC 80.006
37 20 36 HC C3 HC 89.991
38 20 36 HC C3 HC 179.974
36 20 37 HC C3 HC 89.991
38 20 37 HC C3 HC 90.002
36 20 38 HC C3 HC 179.974
37 20 38 HC C3 HC 90.002
TORSION ANGLES
19 1 12 2 0.026
19 1 12 7 179.974
12 1 19 20 179.974
12 1 19 34 0.026
12 1 19 35 0.026
6 7 4 15 0.026
6 7 4 18 179.974
12 7 4 15 179.974
12 7 4 18 0.026
23 7 4 15 0.026
23 7 4 18 179.974
7 4 15 28 179.974
7 4 15 29 0.026
7 4 15 30 0.026
18 4 15 28 0.026
18 4 15 29 179.974
18 4 15 30 179.974
7 4 18 3 179.974
7 4 18 33 0.026
15 4 18 3 0.026
15 4 18 33 179.974
11 5 10 9 0.026
11 5 10 14 179.974
25 5 10 9 179.974
25 5 10 14 0.026
10 5 11 8 0.026
10 5 11 24 179.974
25 5 11 8 179.974
25 5 11 24 0.026
8 6 7 4 179.974
8 6 7 12 0.026
8 6 7 23 179.974
21 6 7 4 0.026
21 6 7 12 179.974
21 6 7 23 0.026
22 6 7 4 0.026
22 6 7 12 179.974
22 6 7 23 0.026
7 6 8 9 179.974
7 6 8 11 0.026
21 6 8 9 0.026
21 6 8 11 179.974
22 6 8 9 0.026
22 6 8 11 179.974
4 7 12 1 0.026
4 7 12 2 179.974
6 7 12 1 179.974
6 7 12 2 0.026
23 7 12 1 0.026
23 7 12 2 179.974
6 8 9 10 179.974
6 8 9 13 0.026
11 8 9 10 0.026
11 8 9 13 179.974
6 8 11 5 179.974
6 8 11 24 0.026
9 8 11 5 0.026
9 8 11 24 179.974
8 9 10 5 0.026
8 9 10 14 179.974
13 9 10 5 179.974
13 9 10 14 0.026
8 9 13 16 179.974
8 9 13 26 0.026
10 9 13 16 0.026
10 9 13 26 179.974
5 10 14 17 179.974
5 10 14 27 0.026
9 10 14 17 0.026
9 10 14 27 179.974
9 13 16 17 0.026
9 13 16 31 179.974
26 13 16 17 179.974
26 13 16 31 0.026
10 14 17 16 0.026
10 14 17 32 179.974
27 14 17 16 179.974
27 14 17 32 0.026
13 16 17 14 0.026
13 16 17 32 179.974
31 16 17 14 179.974
31 16 17 32 0.026
1 19 20 36 179.974
1 19 20 37 179.974
1 19 20 38 0.026
34 19 20 36 0.026
34 19 20 37 0.026
34 19 20 38 179.974
35 19 20 36 0.026
35 19 20 37 0.026
35 19 20 38 179.974
CHIRAL ATOMS
C 7 is chiral: clockwise
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