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L-Phenylalanine benzyl ester hydrochloride |
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ID: API-45794 CAS:2462-32-0 Supplier:APIchem SMILES:O(C(=O)C(N)Cc1ccccc1)Cc1ccccc1 ChemMol.com FORMULA: C16H17NO2
MASS: 255.3117
EXACT MASS: 255.1259288
INTERATOMIC DISTANCES
O 1 O 2 N 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7321 0.0000
N 3 2.0000 2.6458 0.0000
C 4 1.7321 1.7320 1.0001 0.0000
C 5 2.6458 2.0000 1.7321 1.0000 0.0000
C 6 3.4641 3.0000 2.0000 1.7320 1.0000 0.0000
C 7 1.0001 1.0000 1.7321 1.0000 1.7320 2.6457
C 8 3.6056 3.6055 1.7321 2.0000 1.7320 1.0000
C 9 4.3589 3.6055 3.0000 2.6457 1.7320 1.0000
C 10 1.0000 2.0000 3.0000 2.6458 3.4641 4.3589
C 11 1.7320 3.0000 3.6055 3.4641 4.3589 5.1962
C 12 4.5826 4.5826 2.6458 3.0000 2.6457 1.7320
C 13 5.1962 4.5826 3.6056 3.4641 2.6457 1.7320
C 14 5.2915 5.0000 3.4641 3.6055 3.0000 2.0000
C 15 2.0000 3.6055 3.4641 3.6056 4.5826 5.2915
C 16 2.6457 3.6056 4.5826 4.3589 5.1962 6.0828
C 17 3.0000 4.5826 4.3589 4.5827 5.5678 6.2450
C 18 3.4641 4.5826 5.2915 5.1962 6.0828 6.9282
C 19 3.6056 5.0001 5.1962 5.2916 6.2450 7.0000
H 20 2.5045 2.5045 0.9341 0.8500 0.9341 1.0828
H 21 2.4059 1.4332 2.0295 1.0812 0.6200 1.5967
H 22 3.1513 2.1944 2.3452 1.5968 0.6200 1.0812
H 23 3.2069 3.4849 1.2347 1.7733 1.8397 1.4158
H 24 4.4726 3.4849 3.3533 2.8291 1.8396 1.4157
H 25 1.7732 2.8292 0.6200 1.4158 2.2901 2.6200
H 26 2.6200 3.1408 0.6200 1.4158 1.8397 1.7733
H 27 1.5967 2.1943 3.5889 3.1512 3.8917 4.8281
H 28 1.0812 1.4332 2.9561 2.4059 3.1021 4.0506
H 29 4.8212 5.0104 2.8292 3.3533 3.1408 2.2901
H 30 5.7415 5.0104 4.2100 4.0130 3.1407 2.2900
H 31 5.8809 5.6200 4.0131 4.2100 3.6200 2.6200
H 32 1.7732 3.4849 2.9435 3.2069 4.2029 4.8399
H 33 2.8292 3.4849 4.8212 4.4727 5.2330 6.1648
H 34 3.3533 5.0105 4.4726 4.8213 5.8193 6.4222
H 35 4.0130 5.0104 5.8808 5.7415 6.6018 7.4716
H 36 4.2100 5.6200 5.7415 5.8809 6.8429 7.5792
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.0000 0.0000
C 9 3.4641 1.7320 0.0000
C 10 1.7321 4.5826 5.1962 0.0000
C 11 2.6458 5.2915 6.0828 1.0000 0.0000
C 12 4.0000 1.0000 2.0000 5.5678 6.2450 0.0000
C 13 4.3589 2.0000 1.0000 6.0828 6.9282 1.7320
C 14 4.5826 1.7320 1.7320 6.2450 7.0000 1.0000
C 15 3.0000 5.1962 6.2450 1.7320 1.0000 6.0828
C 16 3.4641 6.2450 6.9282 1.7320 1.0000 7.2111
C 17 4.0001 6.0828 7.2111 2.6458 1.7321 6.9283
C 18 4.3589 7.0000 7.8102 2.6457 1.7320 7.9373
C 19 4.5827 6.9283 7.9373 3.0000 2.0000 7.8103
H 20 1.8500 1.1500 2.0790 3.4601 4.2217 2.1500
H 21 1.4155 2.3451 2.1829 3.1022 4.0507 3.2657
H 22 2.1829 2.0295 1.4155 3.8918 4.8282 2.8113
H 23 2.7431 0.6201 2.2901 4.2029 4.8399 1.4158
H 24 3.5191 2.2900 0.6200 5.2330 6.1647 2.6199
H 25 1.8397 2.2901 3.6200 2.7431 3.2069 3.1408
H 26 2.2901 1.2347 2.7431 3.6200 4.2100 2.0699
H 27 2.1829 5.1245 5.6148 0.6200 1.0813 6.1177
H 28 1.4155 4.3997 4.8210 0.6200 1.5968 5.3983
H 29 4.3433 1.4158 2.6200 5.8193 6.4222 0.6201
H 30 4.8707 2.6199 1.4158 6.6018 7.4716 2.2900
H 31 5.1927 2.2901 2.2901 6.8428 7.5792 1.4158
H 32 2.7431 4.6695 5.8141 1.8396 1.4158 5.5285
H 33 3.5192 6.4222 6.9559 1.8397 1.4158 7.4071
H 34 4.3434 6.1648 7.4071 3.1408 2.2901 6.9559
H 35 4.8708 7.5792 8.3333 3.1407 2.2901 8.5255
H 36 5.1928 7.4716 8.5255 3.6200 2.6200 8.3334
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 7.0000 6.9282 0.0000
C 16 7.8102 7.9373 1.7320 0.0000
C 17 7.9373 7.8103 1.0001 2.0000 0.0000
C 18 8.6602 8.7178 2.0000 1.0000 1.7321 0.0000
C 19 8.7178 8.6603 1.7321 1.7321 1.0000 1.0001
H 20 2.7609 2.7879 4.2394 5.1500 5.1791 5.9475
H 21 3.1512 3.5889 4.3997 4.8211 5.3984 5.7469
H 22 2.4059 2.9561 5.1245 5.6149 6.1178 6.5339
H 23 2.6200 2.2901 4.6695 5.8142 5.5285 6.5241
H 24 1.4158 2.2900 6.4221 6.9559 7.4071 7.8742
H 25 4.2100 4.0130 2.9435 4.2029 3.7980 4.8399
H 26 3.2069 2.9436 4.0130 5.1927 4.8708 5.8808
H 27 6.5338 6.7558 2.0295 1.4156 2.8114 2.4059
H 28 5.7469 5.9981 2.3451 2.1829 3.2657 3.1512
H 29 2.2901 1.4158 6.1648 7.4070 6.9559 8.0774
H 30 0.6200 1.4157 7.5792 8.3333 8.5255 9.2024
H 31 1.4158 0.6200 7.4716 8.5255 8.3334 9.2900
H 32 6.5241 6.3988 0.6200 2.2901 1.4158 2.6200
H 33 7.8743 8.0774 2.2900 0.6200 2.6200 1.4157
H 34 8.0774 7.8743 1.4158 2.6200 0.6200 2.2901
H 35 9.2024 9.2900 2.6200 1.4158 2.2901 0.6200
H 36 9.2900 9.2024 2.2901 2.2901 1.4158 1.4158
C 19 H 20 H 21 H 22 H 23 H 24
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C 19 0.0000
H 20 5.9601 0.0000
H 21 5.9981 1.4254 0.0000
H 22 6.7559 1.4963 0.7971 0.0000
H 23 6.3988 0.9970 2.3980 2.2860 0.0000
H 24 8.0774 2.4194 2.1355 1.3413 2.8059 0.0000
H 25 4.6695 1.5505 2.4959 2.9097 1.7320 3.9665
H 26 5.7415 0.9072 2.2860 2.3981 0.6582 3.1864
H 27 2.9562 3.9866 3.4641 4.2612 4.7740 5.5965
H 28 3.5889 3.2524 2.6670 3.4641 4.0920 4.7998
H 29 7.8743 2.5179 3.7574 3.3700 1.6200 3.2400
H 30 9.2900 3.3466 3.5955 2.8161 3.2400 1.6200
H 31 9.2024 3.3827 4.2079 3.5650 2.8059 2.8059
H 32 2.2901 3.7687 4.0920 4.7741 4.1223 6.0359
H 33 2.2901 5.2966 4.7998 5.5966 6.0360 6.9282
H 34 1.4158 5.3423 5.7093 6.3937 5.5843 7.6484
H 35 1.4158 6.5108 6.2361 7.0292 7.1151 8.3704
H 36 0.6200 6.5295 6.6082 7.3613 6.9282 8.6783
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 1.0739 0.0000
H 27 3.3572 4.2079 0.0000
H 28 2.8258 3.5650 0.7971 0.0000
H 29 3.2380 2.2146 6.3937 5.7092 0.0000
H 30 4.8184 3.8242 7.0291 6.2361 2.8059 0.0000
H 31 4.5380 3.4641 7.3612 6.6082 1.6200 1.6199
H 32 2.3902 3.4641 2.2860 2.3980 5.5843 7.1150
H 33 4.5048 5.4400 1.3414 2.1356 7.6484 8.3704
H 34 3.8787 4.9340 3.3700 3.7574 6.9282 8.6783
H 35 5.4428 6.4759 2.8161 3.5956 8.6783 9.7341
H 36 5.1962 6.2700 3.5651 4.2080 8.3704 9.8680
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 6.9282 0.0000
H 33 8.6783 2.8059 0.0000
H 34 8.3705 1.6200 3.2400 0.0000
H 35 9.8680 3.2400 1.6199 2.8059 0.0000
H 36 9.7341 2.8059 2.8059 1.6200 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.4587867944
O 2 -0.2490627415
N 3 -0.3181372021
C 4 0.1074052851
C 5 -0.0020438083
C 6 -0.0453613167
C 7 0.3247304186
C 8 -0.0585099592
C 9 -0.0585099592
C 10 0.1175641667
C 11 -0.0103057528
C 12 -0.0615005668
C 13 -0.0615005668
C 14 -0.0617417005
C 15 -0.0553579410
C 16 -0.0553579410
C 17 -0.0613951781
C 18 -0.0613951781
C 19 -0.0617390150
H 20 0.0577220663
H 21 0.0333578556
H 22 0.0333578556
H 23 0.0620295544
H 24 0.0620295544
H 25 0.1189642629
H 26 0.1189642629
H 27 0.0748616802
H 28 0.0748616802
H 29 0.0617664490
H 30 0.0617664490
H 31 0.0617583555
H 32 0.0621359022
H 33 0.0621359022
H 34 0.0617677771
H 35 0.0617677771
H 36 0.0617583660
BOND ANGLES
10 1 7 C3 O3 C2 119.998
7 1 10 C2 O3 C3 119.998
1 10 11 O3 C3 Car 120.001
1 10 27 O3 C3 HC 159.996
1 10 28 O3 C3 HC 79.997
25 3 4 HC N3 C3 120.000
3 4 5 N3 C3 C3 120.001
3 4 7 N3 C3 C2 119.998
3 4 20 N3 C3 HC 60.002
26 3 4 HC N3 C3 119.998
3 4 5 N3 C3 C3 120.001
3 4 7 N3 C3 C2 119.998
3 4 20 N3 C3 HC 60.002
4 3 25 C3 N3 HC 120.000
26 3 25 HC N3 HC 120.002
4 3 26 C3 N3 HC 119.998
25 3 26 HC N3 HC 120.002
7 4 5 C2 C3 C3 120.001
4 5 6 C3 C3 Car 120.001
4 5 21 C3 C3 HC 79.995
4 5 22 C3 C3 HC 160.002
20 4 5 HC C3 C3 59.999
4 5 6 C3 C3 Car 120.001
4 5 21 C3 C3 HC 79.995
4 5 22 C3 C3 HC 160.002
5 4 7 C3 C3 C2 120.001
20 4 7 HC C3 C2 179.974
5 4 20 C3 C3 HC 59.999
7 4 20 C2 C3 HC 179.974
21 5 6 HC C3 Car 160.004
5 6 8 C3 Car Car 120.001
5 6 9 C3 Car Car 120.001
22 5 6 HC C3 Car 79.997
5 6 8 C3 Car Car 120.001
5 6 9 C3 Car Car 120.001
6 5 21 Car C3 HC 160.004
22 5 21 HC C3 HC 80.007
6 5 22 Car C3 HC 79.997
21 5 22 HC C3 HC 80.007
9 6 8 Car Car Car 119.999
6 8 12 Car Car Car 120.001
6 8 23 Car Car HC 120.002
8 6 9 Car Car Car 119.999
6 9 13 Car Car Car 120.001
6 9 24 Car Car HC 119.998
23 8 12 HC Car Car 119.997
8 12 14 Car Car Car 120.001
8 12 29 Car Car HC 119.997
12 8 23 Car Car HC 119.997
24 9 13 HC Car Car 120.002
9 13 14 Car Car Car 120.001
9 13 30 Car Car HC 120.002
13 9 24 Car Car HC 120.002
27 10 11 HC C3 Car 80.004
10 11 15 C3 Car Car 119.999
10 11 16 C3 Car Car 120.001
28 10 11 HC C3 Car 160.002
10 11 15 C3 Car Car 119.999
10 11 16 C3 Car Car 120.001
11 10 27 Car C3 HC 80.004
28 10 27 HC C3 HC 79.999
11 10 28 Car C3 HC 160.002
27 10 28 HC C3 HC 79.999
16 11 15 Car Car Car 120.001
11 15 17 Car Car Car 120.001
11 15 32 Car Car HC 120.001
15 11 16 Car Car Car 120.001
11 16 18 Car Car Car 120.001
11 16 33 Car Car HC 120.002
29 12 14 HC Car Car 120.002
12 14 31 Car Car HC 120.001
14 12 29 Car Car HC 120.002
30 13 14 HC Car Car 119.998
13 14 31 Car Car HC 120.001
14 13 30 Car Car HC 119.998
32 15 17 HC Car Car 119.998
15 17 19 Car Car Car 119.998
15 17 34 Car Car HC 120.000
17 15 32 Car Car HC 119.998
33 16 18 HC Car Car 119.998
16 18 19 Car Car Car 120.001
16 18 35 Car Car HC 120.001
18 16 33 Car Car HC 119.998
34 17 19 HC Car Car 120.002
17 19 36 Car Car HC 120.002
19 17 34 Car Car HC 120.002
35 18 19 HC Car Car 119.998
18 19 36 Car Car HC 120.000
19 18 35 Car Car HC 119.998
TORSION ANGLES
10 1 7 2 0.026
10 1 7 4 179.974
7 1 10 11 179.974
7 1 10 27 0.026
7 1 10 28 0.026
25 3 4 5 179.974
25 3 4 7 0.026
25 3 4 20 179.974
26 3 4 5 0.026
26 3 4 7 179.974
26 3 4 20 0.026
3 4 5 6 0.026
3 4 5 21 179.974
3 4 5 22 179.974
7 4 5 6 179.974
7 4 5 21 0.026
7 4 5 22 0.026
20 4 5 6 0.026
20 4 5 21 179.974
20 4 5 22 179.974
3 4 7 1 0.026
3 4 7 2 179.974
5 4 7 1 179.974
5 4 7 2 0.026
20 4 7 1 180.000
20 4 7 2 180.000
4 5 6 8 0.026
4 5 6 9 179.974
21 5 6 8 179.974
21 5 6 9 0.026
22 5 6 8 179.974
22 5 6 9 0.026
5 6 8 12 179.974
5 6 8 23 0.026
9 6 8 12 0.026
9 6 8 23 179.974
5 6 9 13 179.974
5 6 9 24 0.026
8 6 9 13 0.026
8 6 9 24 179.974
6 8 12 14 0.026
6 8 12 29 179.974
23 8 12 14 179.974
23 8 12 29 0.026
6 9 13 14 0.026
6 9 13 30 179.974
24 9 13 14 179.974
24 9 13 30 0.026
1 10 11 15 0.026
1 10 11 16 179.974
27 10 11 15 179.974
27 10 11 16 0.026
28 10 11 15 179.974
28 10 11 16 0.026
10 11 15 17 179.974
10 11 15 32 0.026
16 11 15 17 0.026
16 11 15 32 179.974
10 11 16 18 179.974
10 11 16 33 0.026
15 11 16 18 0.026
15 11 16 33 179.974
8 12 14 13 0.026
8 12 14 31 179.974
29 12 14 13 179.974
29 12 14 31 0.026
9 13 14 12 0.026
9 13 14 31 179.974
30 13 14 12 179.974
30 13 14 31 0.026
11 15 17 19 0.026
11 15 17 34 179.974
32 15 17 19 179.974
32 15 17 34 0.026
11 16 18 19 0.026
11 16 18 35 179.974
33 16 18 19 179.974
33 16 18 35 0.026
15 17 19 18 0.026
15 17 19 36 179.974
34 17 19 18 179.974
34 17 19 36 0.026
16 18 19 17 0.026
16 18 19 36 179.974
35 18 19 17 179.974
35 18 19 36 0.026
CHIRAL ATOMS
C 4 is chiral: counterclockwise
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