|
N-Benzyloxycarbonyl-L-asparagine |
|
|
|
ID: API-45511 CAS:2304-96-3 Supplier:APIchem SMILES:O(Cc1ccccc1)C(=O)N[C@@H](CC(=O)N)C(=O)O ChemMol.com FORMULA: C12H14N2O5
MASS: 266.2500
EXACT MASS: 266.0902716
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 N 6
------------------------------------------------------------------
O 1 0.0000
O 2 4.3589 0.0000
O 3 3.6056 1.7320 0.0000
O 4 4.5826 1.0000 2.6457 0.0000
O 5 1.7320 3.6056 3.6055 3.4641 0.0000
N 6 1.7321 2.6457 2.0000 3.0000 1.7321 0.0000
N 7 4.5826 2.6458 4.0000 1.7321 3.0000 3.4641
C 8 2.6458 1.7320 1.7320 2.0000 2.0000 1.0000
C 9 3.0000 2.0000 2.6458 1.7321 1.7320 1.7321
C 10 3.4641 1.0000 1.0000 1.7320 3.0000 1.7320
C 11 4.0000 1.7321 3.0000 1.0001 2.6457 2.6458
C 12 1.0000 5.1962 4.5826 5.2915 2.0000 2.6458
C 13 1.7320 6.0828 5.2915 6.2450 3.0000 3.4641
C 14 1.0000 3.4641 3.0000 3.6056 1.0000 1.0001
C 15 2.0000 6.2450 5.1962 6.5574 3.6055 3.6056
C 16 2.6457 6.9282 6.2450 7.0000 3.6055 4.3589
C 17 3.0000 7.2111 6.0828 7.5498 4.5826 4.5826
C 18 3.4641 7.8102 7.0000 7.9373 4.5826 5.1962
C 19 3.6055 7.9373 6.9282 8.1854 5.0000 5.2915
H 20 2.6009 1.8397 1.2347 2.3716 2.3716 0.8743
H 21 3.1671 2.5068 3.2656 2.0295 1.6279 2.1829
H 22 2.4267 2.5068 2.8113 2.3451 1.1266 1.4156
H 23 1.8397 2.8292 1.7732 3.3533 2.2901 0.6200
H 24 1.0812 4.8211 4.3997 4.8263 1.4332 2.4059
H 25 1.5968 5.6149 5.1245 5.6193 2.1944 3.1513
H 26 1.7733 5.8142 4.6695 6.1987 3.4849 3.2069
H 27 2.8291 6.9559 6.4221 6.9386 3.4849 4.4726
H 28 3.3533 7.4070 6.1648 7.8169 5.0104 4.8212
H 29 4.0130 8.3333 7.5792 8.4157 5.0104 5.7415
H 30 4.2100 8.5255 7.4716 8.7923 5.6200 5.8809
H 31 5.1927 2.8292 4.3433 1.8397 3.6200 4.0131
H 32 4.4186 3.1408 4.3433 2.2901 2.7431 3.5192
H 33 4.8708 0.6200 1.8397 1.4157 4.2100 3.1407
N 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
C 8 2.6458 0.0000
C 9 1.7320 1.0001 0.0000
C 10 3.0000 1.0000 1.7321 0.0000
C 11 1.0000 1.7321 1.0000 2.0000 0.0000
C 12 5.0000 3.4641 3.6055 4.3589 4.5826 0.0000
C 13 6.0000 4.3589 4.5826 5.1962 5.5678 1.0000
C 14 3.6055 1.7321 2.0000 2.6458 3.0000 1.7320
C 15 6.5574 4.5826 5.0000 5.2915 6.0000 1.7320
C 16 6.5574 5.1962 5.2915 6.0828 6.2450 1.7320
C 17 7.5498 5.5678 6.0000 6.2450 7.0000 2.6457
C 18 7.5498 6.0828 6.2450 6.9282 7.2111 2.6457
C 19 8.0000 6.2450 6.5574 7.0000 7.5498 3.0000
H 20 3.2380 0.6200 1.6200 0.8743 2.2901 3.5192
H 21 1.4155 1.5968 0.6199 2.3451 1.0812 3.6167
H 22 2.1829 1.0813 0.6200 2.0295 1.5967 2.9898
H 23 4.0130 1.4158 2.2901 1.8397 3.1408 2.8292
H 24 4.4225 3.1022 3.1102 4.0507 4.0630 0.6200
H 25 5.1441 3.8918 3.8982 4.8282 4.8385 0.6200
H 26 6.3470 4.2029 4.7206 4.8399 5.7153 1.8397
H 27 6.3470 5.2330 5.2100 6.1647 6.1257 1.8396
H 28 7.9350 5.8193 6.3328 6.4222 7.3297 3.1408
H 29 7.9350 6.6018 6.7055 7.4716 7.6540 3.1407
H 30 8.6200 6.8428 7.1725 7.5792 8.1660 3.6200
H 31 0.6200 3.1408 2.2901 3.3533 1.4158 5.6200
H 32 0.6200 2.8292 1.8396 3.3533 1.4157 4.7206
H 33 3.1408 2.2900 2.6200 1.4158 2.2901 5.7415
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 2.6457 0.0000
C 15 1.0000 3.0000 0.0000
C 16 1.0000 3.4641 1.7320 0.0000
C 17 1.7320 4.0000 1.0000 2.0000 0.0000
C 18 1.7320 4.3589 2.0000 1.0000 1.7320 0.0000
C 19 2.0000 4.5826 1.7320 1.7320 1.0000 1.0000
H 20 4.3318 1.8397 4.4187 5.2330 5.3763 6.0634
H 21 4.6148 2.1943 5.1441 5.2294 6.1381 6.2098
H 22 3.9716 1.4332 4.4225 4.6716 5.4215 5.6266
H 23 3.5192 1.4158 3.4849 4.4726 4.4187 5.2330
H 24 1.5967 1.4155 2.3451 2.1829 3.2657 3.1512
H 25 1.0812 2.1829 2.0295 1.4155 2.8113 2.4059
H 26 1.4158 2.7431 0.6201 2.2901 1.4158 2.6200
H 27 1.4157 3.5191 2.2900 0.6200 2.6199 1.4158
H 28 2.2901 4.3433 1.4158 2.6200 0.6201 2.2901
H 29 2.2900 4.8707 2.6199 1.4158 2.2900 0.6200
H 30 2.6200 5.1927 2.2901 2.2901 1.4158 1.4158
H 31 6.6200 4.2100 7.1725 7.1725 8.1660 8.1660
H 32 5.7153 3.4849 6.3470 6.1987 7.3256 7.1975
H 33 6.6018 4.0130 6.7056 7.4716 7.6540 8.3333
C 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
C 19 0.0000
H 20 6.1257 0.0000
H 21 6.6126 2.2128 0.0000
H 22 5.9534 1.6309 0.7971 0.0000
H 23 5.2100 1.0000 2.7806 2.0285 0.0000
H 24 3.5889 3.2552 3.0610 2.4902 2.7169 0.0000
H 25 2.9561 4.0149 3.8150 3.2788 3.3947 0.7971
H 26 2.2901 3.9755 4.9330 4.1751 3.0074 2.3980
H 27 2.2900 5.3420 5.0762 4.5936 4.6666 2.1355
H 28 1.4158 5.5678 6.5195 5.7762 4.5826 3.7574
H 29 1.4157 6.6131 6.6285 6.0856 5.8080 3.5955
H 30 0.6200 6.7056 7.2322 6.5700 5.7745 4.2079
H 31 8.6200 3.7058 2.0285 2.7806 4.5380 5.0419
H 32 7.7087 3.4457 1.3414 2.1355 4.1077 4.1202
H 33 8.4157 2.2901 3.1204 3.1205 3.2380 5.3920
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 2.2860 0.0000
H 27 1.3413 2.8059 0.0000
H 28 3.3700 1.6200 3.2400 0.0000
H 29 2.8161 3.2400 1.6200 2.8059 0.0000
H 30 3.5650 2.8059 2.8059 1.6200 1.6199 0.0000
H 31 5.7602 6.9530 6.9530 8.5460 8.5459 9.2400
H 32 4.7983 6.1917 5.9434 7.7468 7.5498 8.3273
H 33 6.1817 6.2450 7.5228 7.8144 8.8689 8.9941
H 31 H 32 H 33
---------------------------------
H 31 0.0000
H 32 1.0739 0.0000
H 33 3.2380 3.6739 0.0000
ATOMIC CHARGES
O 1 -0.4456230033
O 2 -0.4793176663
O 3 -0.2488989521
O 4 -0.2759526672
O 5 -0.2264565404
N 6 -0.2674345181
N 7 -0.3292592963
C 8 0.1312361453
C 9 0.0525984825
C 10 0.3258328708
C 11 0.2127963293
C 12 0.1191103866
C 13 -0.0102519678
C 14 0.4012460184
C 15 -0.0553572466
C 16 -0.0553572466
C 17 -0.0613951753
C 18 -0.0613951753
C 19 -0.0617390150
H 20 0.0620005623
H 21 0.0381932239
H 22 0.0381932239
H 23 0.1528597599
H 24 0.0749159993
H 25 0.0749159993
H 26 0.0621359049
H 27 0.0621359049
H 28 0.0617677771
H 29 0.0617677771
H 30 0.0617583660
H 31 0.1449303090
H 32 0.1449303090
H 33 0.2951131209
BOND ANGLES
14 1 12 C2 O3 C3 120.001
1 12 13 O3 C3 Car 120.001
1 12 24 O3 C3 HC 79.995
1 12 25 O3 C3 HC 160.002
12 1 14 C3 O3 C2 120.001
33 2 10 HO O3 C2 120.002
10 2 33 C2 O3 HO 120.002
9 8 6 C3 C3 Nam 119.998
8 6 14 C3 Nam C2 119.998
8 6 23 C3 Nam HC 120.002
10 8 6 C2 C3 Nam 120.001
8 6 14 C3 Nam C2 119.998
8 6 23 C3 Nam HC 120.002
20 8 6 HC C3 Nam 59.998
8 6 14 C3 Nam C2 119.998
8 6 23 C3 Nam HC 120.002
23 6 14 HC Nam C2 120.000
14 6 23 C2 Nam HC 120.000
31 7 11 HC Nam C2 120.001
32 7 11 HC Nam C2 119.998
11 7 31 C2 Nam HC 120.001
32 7 31 HC Nam HC 120.002
11 7 32 C2 Nam HC 119.998
31 7 32 HC Nam HC 120.002
6 8 9 Nam C3 C3 119.998
8 9 11 C3 C3 C2 119.998
8 9 21 C3 C3 HC 160.007
8 9 22 C3 C3 HC 79.998
10 8 9 C2 C3 C3 120.001
8 9 11 C3 C3 C2 119.998
8 9 21 C3 C3 HC 160.007
8 9 22 C3 C3 HC 79.998
20 8 9 HC C3 C3 179.974
8 9 11 C3 C3 C2 119.998
8 9 21 C3 C3 HC 160.007
8 9 22 C3 C3 HC 79.998
6 8 10 Nam C3 C2 120.001
9 8 10 C3 C3 C2 120.001
20 8 10 HC C3 C2 60.002
6 8 20 Nam C3 HC 59.998
9 8 20 C3 C3 HC 179.974
10 8 20 C2 C3 HC 60.002
21 9 11 HC C3 C2 79.995
22 9 11 HC C3 C2 160.004
11 9 21 C2 C3 HC 79.995
22 9 21 HC C3 HC 80.009
11 9 22 C2 C3 HC 160.004
21 9 22 HC C3 HC 80.009
24 12 13 HC C3 Car 160.004
12 13 15 C3 Car Car 120.001
12 13 16 C3 Car Car 120.001
25 12 13 HC C3 Car 79.997
12 13 15 C3 Car Car 120.001
12 13 16 C3 Car Car 120.001
13 12 24 Car C3 HC 160.004
25 12 24 HC C3 HC 80.007
13 12 25 Car C3 HC 79.997
24 12 25 HC C3 HC 80.007
16 13 15 Car Car Car 119.999
13 15 17 Car Car Car 120.001
13 15 26 Car Car HC 120.002
15 13 16 Car Car Car 119.999
13 16 18 Car Car Car 120.001
13 16 27 Car Car HC 119.998
26 15 17 HC Car Car 119.997
15 17 19 Car Car Car 120.001
15 17 28 Car Car HC 119.997
17 15 26 Car Car HC 119.997
27 16 18 HC Car Car 120.002
16 18 19 Car Car Car 120.001
16 18 29 Car Car HC 120.002
18 16 27 Car Car HC 120.002
28 17 19 HC Car Car 120.002
17 19 30 Car Car HC 120.001
19 17 28 Car Car HC 120.002
29 18 19 HC Car Car 119.998
18 19 30 Car Car HC 120.001
19 18 29 Car Car HC 119.998
TORSION ANGLES
14 1 12 13 179.974
14 1 12 24 0.026
14 1 12 25 0.026
12 1 14 5 0.026
12 1 14 6 179.974
33 2 10 3 0.026
33 2 10 8 179.974
9 8 6 14 0.026
9 8 6 23 179.974
10 8 6 14 179.974
10 8 6 23 0.026
20 8 6 14 179.974
20 8 6 23 0.026
8 6 14 1 179.974
8 6 14 5 0.026
23 6 14 1 0.026
23 6 14 5 179.974
31 7 11 4 0.026
31 7 11 9 179.974
32 7 11 4 179.974
32 7 11 9 0.026
6 8 9 11 179.974
6 8 9 21 0.026
6 8 9 22 0.026
10 8 9 11 0.026
10 8 9 21 179.974
10 8 9 22 179.974
20 8 9 11 179.974
20 8 9 21 0.026
20 8 9 22 0.026
6 8 10 2 179.974
6 8 10 3 0.026
9 8 10 2 0.026
9 8 10 3 179.974
20 8 10 2 179.974
20 8 10 3 0.026
8 9 11 4 0.026
8 9 11 7 179.974
21 9 11 4 179.974
21 9 11 7 0.026
22 9 11 4 179.974
22 9 11 7 0.026
1 12 13 15 0.026
1 12 13 16 179.974
24 12 13 15 179.974
24 12 13 16 0.026
25 12 13 15 179.974
25 12 13 16 0.026
12 13 15 17 179.974
12 13 15 26 0.026
16 13 15 17 0.026
16 13 15 26 179.974
12 13 16 18 179.974
12 13 16 27 0.026
15 13 16 18 0.026
15 13 16 27 179.974
13 15 17 19 0.026
13 15 17 28 179.974
26 15 17 19 179.974
26 15 17 28 0.026
13 16 18 19 0.026
13 16 18 29 179.974
27 16 18 19 179.974
27 16 18 29 0.026
15 17 19 18 0.026
15 17 19 30 179.974
28 17 19 18 179.974
28 17 19 30 0.026
16 18 19 17 0.026
16 18 19 30 179.974
29 18 19 17 179.974
29 18 19 30 0.026
CHIRAL ATOMS
C 8 is chiral: clockwise
|