|
gamma-Benzyl L-glutamate |
|
|
|
ID: API-44501 CAS:1676-73-9 Supplier:APIchem SMILES:O(C(=O)CCC(N)C(=O)O)Cc1ccccc1 ChemMol.com FORMULA: C12H15NO4
MASS: 237.2518
EXACT MASS: 237.1001080
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 N 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 5.1962 0.0000
O 3 1.7320 4.5826 0.0000
O 4 4.5826 1.7320 3.4641 0.0000
N 5 3.6056 2.0000 3.6055 2.6457 0.0000
C 6 2.6458 2.6457 2.0000 2.0000 1.7320 0.0000
C 7 3.4641 1.7320 3.0000 1.7320 1.0000 1.0000
C 8 1.7321 3.4641 1.7321 3.0000 2.0000 1.0000
C 9 1.0000 4.3589 1.0000 3.6056 3.0000 1.7321
C 10 4.3589 1.0000 3.6056 1.0000 1.7320 1.7320
C 11 1.0000 6.0828 2.0000 5.2915 4.5826 3.4641
C 12 1.7320 6.9282 3.0000 6.2450 5.2915 4.3589
C 13 2.6457 7.8102 3.6055 7.0000 6.2450 5.1962
C 14 2.0000 7.0000 3.6055 6.5574 5.1962 4.5826
C 15 3.4641 8.6602 4.5826 7.9373 7.0000 6.0828
C 16 3.0000 7.9373 4.5826 7.5498 6.0828 5.5678
C 17 3.6055 8.7178 5.0000 8.1854 6.9282 6.2450
H 18 3.1512 2.4059 2.1943 1.4332 2.0295 0.6200
H 19 2.4059 3.1512 1.4332 2.1944 2.3451 0.6200
H 20 2.9436 2.2901 2.7431 2.2901 0.8743 0.8743
H 21 1.4156 3.8917 2.0295 3.5889 2.1943 1.5967
H 22 2.1830 3.1021 2.3452 2.9561 1.4331 1.0812
H 23 1.0812 5.7469 1.4332 4.8263 4.3997 3.1022
H 24 1.5968 6.5339 2.1944 5.6193 5.1245 3.8918
H 25 4.2101 1.7733 4.2101 2.8292 0.6201 2.2901
H 26 3.2069 2.6200 3.4849 3.1407 0.6200 1.8396
H 27 2.8291 7.8742 3.4849 6.9386 6.4221 5.2330
H 28 1.7733 6.5241 3.4849 6.1987 4.6695 4.2029
H 29 4.0130 9.2024 5.0104 8.4157 7.5792 6.6018
H 30 3.3533 8.0774 5.0104 7.8169 6.1648 5.8193
H 31 4.2100 9.2900 5.6200 8.7923 7.4716 6.8428
H 32 5.7415 0.6200 5.0104 1.8396 2.6200 3.1407
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7320 0.0000
C 9 2.6458 1.0001 0.0000
C 10 1.0000 2.6457 3.4641 0.0000
C 11 4.3589 2.6458 1.7320 5.1962 0.0000
C 12 5.1962 3.4641 2.6457 6.0828 1.0000 0.0000
C 13 6.0828 4.3589 3.4641 6.9282 1.7320 1.0000
C 14 5.2915 3.6056 3.0000 6.2450 1.7320 1.0000
C 15 6.9282 5.1962 4.3589 7.8102 2.6457 1.7320
C 16 6.2450 4.5826 4.0000 7.2111 2.6457 1.7320
C 17 7.0000 5.2915 4.5826 7.9373 3.0000 2.0000
H 18 1.0813 1.5967 2.1829 1.4156 3.8917 4.8281
H 19 1.5968 1.0812 1.4155 2.1829 3.1021 4.0506
H 20 0.6200 1.2346 2.2146 1.6200 3.8787 4.6695
H 21 2.1829 0.6200 1.0813 3.1512 2.4059 3.1022
H 22 1.4155 0.6200 1.5969 2.4059 3.1513 3.8918
H 23 4.0507 2.4059 1.4155 4.8211 0.6200 1.5967
H 24 4.8282 3.1513 2.1829 5.6149 0.6200 1.0812
H 25 1.4158 2.6200 3.6201 1.8397 5.1928 5.8809
H 26 1.4158 1.7732 2.7431 2.2901 4.2029 4.8399
H 27 6.1647 4.4726 3.5191 6.9559 1.8396 1.4157
H 28 4.8399 3.2069 2.7431 5.8142 1.8397 1.4158
H 29 7.4716 5.7415 4.8707 8.3333 3.1407 2.2900
H 30 6.4222 4.8212 4.3433 7.4070 3.1408 2.2901
H 31 7.5792 5.8809 5.1927 8.5255 3.6200 2.6200
H 32 2.2901 4.0130 4.8708 1.4158 6.6018 7.4716
C 13 C 14 C 15 C 16 C 17 H 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.7320 0.0000
C 15 1.0000 2.0000 0.0000
C 16 2.0000 1.0000 1.7320 0.0000
C 17 1.7320 1.7320 1.0000 1.0000 0.0000
H 18 5.6148 5.1245 6.5338 6.1177 6.7558 0.0000
H 19 4.8210 4.3997 5.7469 5.3983 5.9981 0.7971
H 20 5.5843 4.7100 6.3988 5.6520 6.4284 1.2868
H 21 4.0507 3.1102 4.8211 4.0630 4.8263 2.2063
H 22 4.8282 3.8982 5.6149 4.8385 5.6193 1.6888
H 23 2.1829 2.3451 3.1512 3.2657 3.5889 3.4641
H 24 1.4155 2.0295 2.4059 2.8113 2.9561 4.2612
H 25 6.8429 5.7415 7.5792 6.6019 7.4716 2.4960
H 26 5.8141 4.6695 6.5241 5.5285 6.3988 2.2860
H 27 0.6200 2.2900 1.4158 2.6199 2.2900 5.5965
H 28 2.2901 0.6201 2.6200 1.4158 2.2901 4.7740
H 29 1.4158 2.6199 0.6200 2.2900 1.4157 7.0291
H 30 2.6200 1.4158 2.2901 0.6201 1.4158 6.3937
H 31 2.2901 2.2901 1.4158 1.4158 0.6200 7.3612
H 32 8.3333 7.5792 9.2024 8.5255 9.2900 2.8161
H 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
H 19 0.0000
H 20 1.4767 0.0000
H 21 1.6888 1.6022 0.0000
H 22 1.4515 0.8134 0.7971 0.0000
H 23 2.6670 3.6297 2.3121 2.9753 0.0000
H 24 3.4641 4.3843 2.9753 3.6919 0.7971 0.0000
H 25 2.9097 1.4674 2.7952 2.0484 5.0189 5.7401
H 26 2.3980 1.0000 1.7992 1.1540 4.0920 4.7741
H 27 4.7998 5.7073 4.2428 4.9904 2.1355 1.3413
H 28 4.0920 4.2418 2.6630 3.4290 2.3980 2.2860
H 29 6.2361 6.9559 5.3920 6.1817 3.5955 2.8161
H 30 5.7092 5.8142 4.2619 5.0067 3.7574 3.3700
H 31 6.6082 7.0000 5.3995 6.1883 4.2079 3.5650
H 32 3.5956 2.8736 4.4690 3.6870 6.2361 7.0292
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 1.0739 0.0000
H 27 7.0323 6.0359 0.0000
H 28 5.1962 4.1223 2.8059 0.0000
H 29 8.1644 7.1150 1.6200 3.2400 0.0000
H 30 6.6486 5.5843 3.2400 1.6200 2.8059 0.0000
H 31 8.0021 6.9282 2.8059 2.8059 1.6199 1.6200
H 32 2.3716 3.2400 8.3704 7.1151 9.7341 8.6783
H 31 H 32
----------------------
H 31 0.0000
H 32 9.8680 0.0000
ATOMIC CHARGES
O 1 -0.4598676532
O 2 -0.4795342406
O 3 -0.2508415686
O 4 -0.2492540972
N 5 -0.3183904708
C 6 -0.0173088488
C 7 0.1037431886
C 8 0.0468655014
C 9 0.3074516443
C 10 0.3217259827
C 11 0.1175116632
C 12 -0.0103064593
C 13 -0.0553579439
C 14 -0.0553579439
C 15 -0.0613951781
C 16 -0.0613951781
C 17 -0.0617390150
H 18 0.0290661403
H 19 0.0290661403
H 20 0.0573988944
H 21 0.0378088470
H 22 0.0378088470
H 23 0.0748609812
H 24 0.0748609812
H 25 0.1189554297
H 26 0.1189554297
H 27 0.0621359022
H 28 0.0621359022
H 29 0.0617677771
H 30 0.0617677771
H 31 0.0617583660
H 32 0.2951032015
BOND ANGLES
11 1 9 C3 O3 C2 120.001
9 1 11 C2 O3 C3 120.001
1 11 12 O3 C3 Car 120.001
1 11 23 O3 C3 HC 79.995
1 11 24 O3 C3 HC 160.002
32 2 10 HO O3 C2 120.001
10 2 32 C2 O3 HO 120.001
25 5 7 HC N3 C3 120.002
5 7 10 N3 C3 C2 120.001
5 7 20 N3 C3 HC 59.999
26 5 7 HC N3 C3 120.001
5 7 10 N3 C3 C2 120.001
5 7 20 N3 C3 HC 59.999
7 5 25 C3 N3 HC 120.002
26 5 25 HC N3 HC 119.997
7 5 26 C3 N3 HC 120.001
25 5 26 HC N3 HC 119.997
8 6 7 C3 C3 C3 120.001
6 7 10 C3 C3 C2 120.001
6 7 20 C3 C3 HC 59.999
18 6 7 HC C3 C3 80.004
6 7 10 C3 C3 C2 120.001
6 7 20 C3 C3 HC 59.999
19 6 7 HC C3 C3 160.002
6 7 10 C3 C3 C2 120.001
6 7 20 C3 C3 HC 59.999
7 6 8 C3 C3 C3 120.001
6 8 9 C3 C3 C2 119.998
6 8 21 C3 C3 HC 160.004
6 8 22 C3 C3 HC 79.997
18 6 8 HC C3 C3 159.996
6 8 9 C3 C3 C2 119.998
6 8 21 C3 C3 HC 160.004
6 8 22 C3 C3 HC 79.997
19 6 8 HC C3 C3 79.997
6 8 9 C3 C3 C2 119.998
6 8 21 C3 C3 HC 160.004
6 8 22 C3 C3 HC 79.997
7 6 18 C3 C3 HC 80.004
8 6 18 C3 C3 HC 159.996
19 6 18 HC C3 HC 79.999
7 6 19 C3 C3 HC 160.002
8 6 19 C3 C3 HC 79.997
18 6 19 HC C3 HC 79.999
20 7 10 HC C3 C2 179.974
10 7 20 C2 C3 HC 179.974
21 8 9 HC C3 C2 79.998
22 8 9 HC C3 C2 160.005
9 8 21 C2 C3 HC 79.998
22 8 21 HC C3 HC 80.007
9 8 22 C2 C3 HC 160.005
21 8 22 HC C3 HC 80.007
23 11 12 HC C3 Car 160.004
11 12 13 C3 Car Car 120.001
11 12 14 C3 Car Car 120.001
24 11 12 HC C3 Car 79.997
11 12 13 C3 Car Car 120.001
11 12 14 C3 Car Car 120.001
12 11 23 Car C3 HC 160.004
24 11 23 HC C3 HC 80.007
12 11 24 Car C3 HC 79.997
23 11 24 HC C3 HC 80.007
14 12 13 Car Car Car 119.999
12 13 15 Car Car Car 120.001
12 13 27 Car Car HC 119.998
13 12 14 Car Car Car 119.999
12 14 16 Car Car Car 120.001
12 14 28 Car Car HC 120.002
27 13 15 HC Car Car 120.002
13 15 17 Car Car Car 120.001
13 15 29 Car Car HC 120.002
15 13 27 Car Car HC 120.002
28 14 16 HC Car Car 119.997
14 16 17 Car Car Car 120.001
14 16 30 Car Car HC 119.997
16 14 28 Car Car HC 119.997
29 15 17 HC Car Car 119.998
15 17 31 Car Car HC 120.001
17 15 29 Car Car HC 119.998
30 16 17 HC Car Car 120.002
16 17 31 Car Car HC 120.001
17 16 30 Car Car HC 120.002
TORSION ANGLES
11 1 9 3 0.026
11 1 9 8 179.974
9 1 11 12 179.974
9 1 11 23 0.026
9 1 11 24 0.026
32 2 10 4 0.026
32 2 10 7 179.974
25 5 7 6 179.974
25 5 7 10 0.026
25 5 7 20 179.974
26 5 7 6 0.026
26 5 7 10 179.974
26 5 7 20 0.026
8 6 7 5 0.026
8 6 7 10 179.974
8 6 7 20 0.026
18 6 7 5 179.974
18 6 7 10 0.026
18 6 7 20 179.974
19 6 7 5 179.974
19 6 7 10 0.026
19 6 7 20 179.974
7 6 8 9 179.974
7 6 8 21 0.026
7 6 8 22 0.026
18 6 8 9 0.026
18 6 8 21 179.974
18 6 8 22 179.974
19 6 8 9 0.026
19 6 8 21 179.974
19 6 8 22 179.974
5 7 10 2 0.026
5 7 10 4 179.974
6 7 10 2 179.974
6 7 10 4 0.026
20 7 10 2 180.000
20 7 10 4 180.000
6 8 9 1 179.974
6 8 9 3 0.026
21 8 9 1 0.026
21 8 9 3 179.974
22 8 9 1 0.026
22 8 9 3 179.974
1 11 12 13 179.974
1 11 12 14 0.026
23 11 12 13 0.026
23 11 12 14 179.974
24 11 12 13 0.026
24 11 12 14 179.974
11 12 13 15 179.974
11 12 13 27 0.026
14 12 13 15 0.026
14 12 13 27 179.974
11 12 14 16 179.974
11 12 14 28 0.026
13 12 14 16 0.026
13 12 14 28 179.974
12 13 15 17 0.026
12 13 15 29 179.974
27 13 15 17 179.974
27 13 15 29 0.026
12 14 16 17 0.026
12 14 16 30 179.974
28 14 16 17 179.974
28 14 16 30 0.026
13 15 17 16 0.026
13 15 17 31 179.974
29 15 17 16 179.974
29 15 17 31 0.026
14 16 17 15 0.026
14 16 17 31 179.974
30 16 17 15 179.974
30 16 17 31 0.026
CHIRAL ATOMS
C 7 is chiral: counterclockwise
|