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N-Boc-D-Valino |
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ID: API-28743 CAS:106391-87-1 Supplier:APIchem SMILES:O(C(C)(C)C)C(=O)N[C@H](C(C)C)C(=O)O ChemMol.com FORMULA: C10H19NO4
MASS: 217.2622
EXACT MASS: 217.1314081
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 N 5 C 6
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O 1 0.0000
O 2 4.3590 0.0000
O 3 3.6055 1.7321 0.0000
O 4 1.7321 3.6055 3.6055 0.0000
N 5 1.7321 2.6458 2.0000 1.7320 0.0000
C 6 3.0000 2.0000 2.6457 1.7320 1.7320 0.0000
C 7 2.6458 1.7321 1.7320 2.0000 1.0000 1.0000
C 8 1.0000 5.1962 4.5826 2.0000 2.6458 3.6055
C 9 4.0000 1.7321 3.0000 2.6457 2.6457 1.0000
C 10 2.6458 3.0000 3.4641 1.0000 2.0000 1.0000
C 11 2.0000 6.0828 5.5677 2.6458 3.6055 4.3589
C 12 1.4142 5.7617 4.8715 2.9093 3.1196 4.3813
C 13 1.4142 4.7754 4.5020 1.2394 2.5036 2.9671
C 14 3.4641 1.0001 1.0000 2.9999 1.7320 1.7320
C 15 1.0001 3.4641 2.9999 1.0000 1.0000 2.0000
H 16 3.3533 2.3716 3.2380 1.8396 2.2901 0.6200
H 17 2.6009 1.8397 1.2346 2.3715 0.8743 1.6200
H 18 3.2567 3.0634 3.8121 1.5678 2.5558 1.1766
H 19 2.6008 3.6201 4.0130 0.8743 2.3716 1.6200
H 20 2.0404 3.0634 3.1995 0.5572 1.4956 1.1766
H 21 4.0478 1.1121 2.4825 2.9082 2.5121 1.1766
H 22 4.6201 1.8397 3.3533 3.2380 3.2380 1.6200
H 23 4.0477 2.3521 3.5505 2.5120 2.9083 1.1766
H 24 1.8397 2.8292 1.7732 2.2901 0.6200 2.2901
H 25 2.0938 5.8449 5.5054 2.2884 3.5086 4.0203
H 26 2.6199 6.6486 6.1809 3.1408 4.2100 4.8707
H 27 2.0939 6.3723 5.6972 3.0874 3.8024 4.7545
H 28 1.9037 6.2578 5.4494 3.1762 3.6354 4.7624
H 29 1.9038 6.1679 5.1410 3.4981 3.5257 4.9033
H 30 1.0698 5.2916 4.3054 2.7584 2.6489 4.0596
H 31 1.0697 4.1963 3.8823 0.8249 1.8848 2.4675
H 32 1.9038 4.6051 4.5627 1.0063 2.6113 2.6845
H 33 1.9037 5.3636 5.1217 1.7777 3.1229 3.5054
H 34 4.8708 0.6200 1.8397 4.2100 3.1408 2.6200
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.4641 0.0000
C 9 1.7320 4.5826 0.0000
C 10 1.7320 3.0000 1.7320 0.0000
C 11 4.3589 1.0000 5.2915 3.6055 0.0000
C 12 4.0576 1.0000 5.3785 3.8982 1.4142 0.0000
C 13 3.0880 1.0000 3.8822 2.1918 1.4142 2.0000
C 14 1.0000 4.3589 2.0000 2.6457 5.2915 4.8439
C 15 1.7320 1.7321 2.9999 1.7320 2.6458 2.3942
H 16 1.6200 3.8242 0.8743 0.8743 4.4726 4.6791
H 17 0.6200 3.5191 2.2901 2.2901 4.4726 3.9717
H 18 2.1114 3.5505 1.5200 0.6200 4.0750 4.4768
H 19 2.2901 2.7430 2.2901 0.6201 3.2069 3.7041
H 20 1.5200 2.4825 2.1114 0.6200 3.1879 3.3345
H 21 1.5200 4.7390 0.6200 2.1114 5.5255 5.4558
H 22 2.2901 5.1928 0.6201 2.2901 5.8809 5.9972
H 23 2.1114 4.5067 0.6200 1.5200 5.1221 5.3720
H 24 1.4158 2.8292 3.1407 2.6200 3.8242 3.1085
H 25 4.1517 1.1766 4.9080 3.1879 0.6200 1.9037
H 26 4.9339 1.6199 5.7744 4.0601 0.6200 1.9037
H 27 4.6402 1.1766 5.7166 4.0750 0.6200 1.0698
H 28 4.5352 1.1766 5.7473 4.1762 1.0697 0.6200
H 29 4.4985 1.6200 5.9032 4.4769 1.9038 0.6201
H 30 3.6234 1.1766 5.0589 3.7041 1.9037 0.6200
H 31 2.4901 1.1766 3.4258 1.8244 1.9037 2.0938
H 32 3.0021 1.6200 3.5214 1.7907 1.9038 2.6200
H 33 3.6932 1.1766 4.3790 2.6548 1.0698 2.0939
H 34 2.2901 5.7415 2.2901 3.6200 6.6486 6.2578
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 4.0664 0.0000
C 15 1.5060 2.6457 0.0000
H 16 3.0585 2.2901 2.3715 0.0000
H 17 3.3157 0.8743 1.8396 2.2400 0.0000
H 18 2.6777 2.9083 2.3520 0.6949 2.7145 0.0000
H 19 1.8243 3.2380 1.8397 1.4158 2.8059 0.8769
H 20 1.7907 2.5121 1.1121 1.3470 1.9721 1.2399
H 21 4.1412 1.4956 3.0633 1.3470 1.9721 2.0379
H 22 4.4680 2.3716 3.6200 1.4158 2.8059 1.9721
H 23 3.7097 2.5558 3.0633 0.6949 2.7145 1.1120
H 24 2.8890 1.8396 1.4158 2.8736 1.0000 3.1721
H 25 1.0697 5.1221 2.5121 4.0622 4.3482 3.6055
H 26 1.9037 5.8808 3.2380 4.9339 5.0727 4.4822
H 27 1.9037 5.5255 2.9083 4.9271 4.6766 4.5804
H 28 2.0938 5.3673 2.8243 4.9994 4.5015 4.7208
H 29 2.6200 5.2188 2.9036 5.2351 4.3452 5.0653
H 30 2.0939 4.3461 2.0632 4.4230 3.4720 4.3089
H 31 0.6200 3.4584 0.8902 2.6502 2.6971 2.3863
H 32 0.6201 4.0016 1.6789 2.6630 3.3372 2.1918
H 33 0.6200 4.6776 2.1242 3.5290 3.9348 3.0683
H 34 5.3636 1.4158 4.0130 2.9788 2.2901 3.6727
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.8768 0.0000
H 21 2.7145 2.3520 0.0000
H 22 2.8060 2.7145 0.8768 0.0000
H 23 1.9721 2.0379 1.2399 0.8769 0.0000
H 24 2.9788 2.1060 2.9170 3.7058 3.4624 0.0000
H 25 2.7289 2.8451 5.1966 5.4779 4.6841 3.8211
H 26 3.6055 3.6942 6.0449 6.3492 5.5601 4.4422
H 27 3.7269 3.6055 5.9014 6.3190 5.5946 3.9264
H 28 3.8981 3.6556 5.8767 6.3604 5.6830 3.6785
H 29 4.3089 3.8983 5.9416 6.5233 5.9298 3.4198
H 30 3.6074 3.1054 5.0759 5.6786 5.1175 2.5618
H 31 1.6191 1.3158 3.6261 4.0303 3.3305 2.2905
H 32 1.3156 1.5422 3.8553 4.0775 3.2721 3.0924
H 33 2.1917 2.3347 4.6818 4.9448 4.1473 3.4950
H 34 4.2400 3.6727 1.6779 2.2901 2.9056 3.2380
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2399 0.8768 0.0000
H 28 1.6639 1.4142 0.5374 0.0000
H 29 2.4531 2.2910 1.4143 0.8769 0.0000
H 30 2.2910 2.4530 1.6639 1.2399 0.8768 0.0000
H 31 1.6639 2.4530 2.2910 2.3531 2.6923 2.0000
H 32 1.4142 2.2910 2.4531 2.6923 3.2401 2.6924
H 33 0.5374 1.4142 1.6639 2.0000 2.6924 2.3532
H 34 6.4317 7.2234 6.9145 6.7745 6.6338 5.7617
H 31 H 32 H 33 H 34
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H 31 0.0000
H 32 0.8769 0.0000
H 33 1.2399 0.8768 0.0000
H 34 4.7754 5.2126 5.9583 0.0000
ATOMIC CHARGES
O 1 -0.4446592878
O 2 -0.4793198835
O 3 -0.2489025089
O 4 -0.2264478016
N 5 -0.2676495251
C 6 -0.0177650483
C 7 0.1253418441
C 8 0.1067838310
C 9 -0.0604600500
C 10 -0.0604600500
C 11 -0.0253133903
C 12 -0.0253133903
C 13 -0.0253133903
C 14 0.3256104434
C 15 0.4014277839
H 16 0.0318664486
H 17 0.0617820264
H 18 0.0233029908
H 19 0.0233029908
H 20 0.0233029908
H 21 0.0233029908
H 22 0.0233029908
H 23 0.0233029908
H 24 0.1528563131
H 25 0.0267782874
H 26 0.0267782874
H 27 0.0267782874
H 28 0.0267782874
H 29 0.0267782874
H 30 0.0267782874
H 31 0.0267782874
H 32 0.0267782874
H 33 0.0267782874
H 34 0.2951131040
BOND ANGLES
15 1 8 C2 O3 C3 120.001
1 8 11 O3 C3 C3 179.974
1 8 12 O3 C3 C3 90.000
1 8 13 O3 C3 C3 90.000
8 1 15 C3 O3 C2 120.001
34 2 14 HO O3 C2 120.000
14 2 34 C2 O3 HO 120.000
14 7 5 C2 C3 Nam 119.999
7 5 15 C3 Nam C2 119.999
7 5 24 C3 Nam HC 120.001
17 7 5 HC C3 Nam 59.999
7 5 15 C3 Nam C2 119.999
7 5 24 C3 Nam HC 120.001
24 5 15 HC Nam C2 120.001
15 5 24 C2 Nam HC 120.001
9 6 7 C3 C3 C3 120.001
6 7 5 C3 C3 Nam 120.001
6 7 14 C3 C3 C2 120.001
6 7 17 C3 C3 HC 179.974
10 6 7 C3 C3 C3 120.001
6 7 5 C3 C3 Nam 120.001
6 7 14 C3 C3 C2 120.001
6 7 17 C3 C3 HC 179.974
16 6 7 HC C3 C3 179.974
6 7 5 C3 C3 Nam 120.001
6 7 14 C3 C3 C2 120.001
6 7 17 C3 C3 HC 179.974
7 6 9 C3 C3 C3 120.001
6 9 21 C3 C3 HC 90.001
6 9 22 C3 C3 HC 179.974
6 9 23 C3 C3 HC 89.999
10 6 9 C3 C3 C3 119.999
6 9 21 C3 C3 HC 90.001
6 9 22 C3 C3 HC 179.974
6 9 23 C3 C3 HC 89.999
16 6 9 HC C3 C3 59.999
6 9 21 C3 C3 HC 90.001
6 9 22 C3 C3 HC 179.974
6 9 23 C3 C3 HC 89.999
7 6 10 C3 C3 C3 120.001
6 10 18 C3 C3 HC 89.999
6 10 19 C3 C3 HC 179.974
6 10 20 C3 C3 HC 90.001
9 6 10 C3 C3 C3 119.999
6 10 18 C3 C3 HC 89.999
6 10 19 C3 C3 HC 179.974
6 10 20 C3 C3 HC 90.001
16 6 10 HC C3 C3 59.999
6 10 18 C3 C3 HC 89.999
6 10 19 C3 C3 HC 179.974
6 10 20 C3 C3 HC 90.001
7 6 16 C3 C3 HC 179.974
9 6 16 C3 C3 HC 59.999
10 6 16 C3 C3 HC 59.999
5 7 14 Nam C3 C2 119.999
17 7 14 HC C3 C2 59.999
5 7 17 Nam C3 HC 59.999
14 7 17 C2 C3 HC 59.999
12 8 11 C3 C3 C3 90.000
8 11 25 C3 C3 HC 89.999
8 11 26 C3 C3 HC 179.974
8 11 27 C3 C3 HC 90.001
13 8 11 C3 C3 C3 90.000
8 11 25 C3 C3 HC 89.999
8 11 26 C3 C3 HC 179.974
8 11 27 C3 C3 HC 90.001
11 8 12 C3 C3 C3 90.000
8 12 28 C3 C3 HC 89.999
8 12 29 C3 C3 HC 179.974
8 12 30 C3 C3 HC 90.001
13 8 12 C3 C3 C3 179.974
8 12 28 C3 C3 HC 89.999
8 12 29 C3 C3 HC 179.974
8 12 30 C3 C3 HC 90.001
11 8 13 C3 C3 C3 90.000
8 13 31 C3 C3 HC 89.999
8 13 32 C3 C3 HC 179.974
8 13 33 C3 C3 HC 90.001
12 8 13 C3 C3 C3 179.974
8 13 31 C3 C3 HC 89.999
8 13 32 C3 C3 HC 179.974
8 13 33 C3 C3 HC 90.001
22 9 21 HC C3 HC 89.995
23 9 21 HC C3 HC 179.974
21 9 22 HC C3 HC 89.995
23 9 22 HC C3 HC 90.005
21 9 23 HC C3 HC 179.974
22 9 23 HC C3 HC 90.005
19 10 18 HC C3 HC 90.005
20 10 18 HC C3 HC 179.974
18 10 19 HC C3 HC 90.005
20 10 19 HC C3 HC 89.995
18 10 20 HC C3 HC 179.974
19 10 20 HC C3 HC 89.995
26 11 25 HC C3 HC 90.000
27 11 25 HC C3 HC 179.974
25 11 26 HC C3 HC 90.000
27 11 26 HC C3 HC 90.000
25 11 27 HC C3 HC 179.974
26 11 27 HC C3 HC 90.000
29 12 28 HC C3 HC 90.005
30 12 28 HC C3 HC 179.974
28 12 29 HC C3 HC 90.005
30 12 29 HC C3 HC 89.995
28 12 30 HC C3 HC 179.974
29 12 30 HC C3 HC 89.995
32 13 31 HC C3 HC 90.005
33 13 31 HC C3 HC 179.974
31 13 32 HC C3 HC 90.005
33 13 32 HC C3 HC 89.995
31 13 33 HC C3 HC 179.974
32 13 33 HC C3 HC 89.995
TORSION ANGLES
15 1 8 11 0.026
15 1 8 12 179.974
15 1 8 13 0.026
8 1 15 4 0.026
8 1 15 5 179.974
34 2 14 3 0.026
34 2 14 7 179.974
6 7 5 15 0.026
6 7 5 24 179.974
14 7 5 15 179.974
14 7 5 24 0.026
17 7 5 15 179.974
17 7 5 24 0.026
7 5 15 1 179.974
7 5 15 4 0.026
24 5 15 1 0.026
24 5 15 4 179.974
9 6 7 5 179.974
9 6 7 14 0.026
9 6 7 17 180.000
10 6 7 5 0.026
10 6 7 14 179.974
10 6 7 17 180.000
16 6 7 5 180.000
16 6 7 14 180.000
16 6 7 17 180.000
7 6 9 21 0.026
7 6 9 22 0.026
7 6 9 23 179.974
10 6 9 21 179.974
10 6 9 22 179.974
10 6 9 23 0.026
16 6 9 21 179.974
16 6 9 22 179.974
16 6 9 23 0.026
7 6 10 18 179.974
7 6 10 19 0.026
7 6 10 20 0.026
9 6 10 18 0.026
9 6 10 19 179.974
9 6 10 20 179.974
16 6 10 18 0.026
16 6 10 19 179.974
16 6 10 20 179.974
5 7 14 2 179.974
5 7 14 3 0.026
6 7 14 2 0.026
6 7 14 3 179.974
17 7 14 2 179.974
17 7 14 3 0.026
1 8 11 25 0.026
1 8 11 26 0.026
1 8 11 27 179.974
12 8 11 25 179.974
12 8 11 26 179.974
12 8 11 27 0.026
13 8 11 25 0.026
13 8 11 26 0.026
13 8 11 27 179.974
1 8 12 28 179.974
1 8 12 29 0.026
1 8 12 30 0.026
11 8 12 28 0.026
11 8 12 29 179.974
11 8 12 30 179.974
13 8 12 28 180.000
13 8 12 29 180.000
13 8 12 30 180.000
1 8 13 31 0.026
1 8 13 32 179.974
1 8 13 33 179.974
11 8 13 31 179.974
11 8 13 32 0.026
11 8 13 33 0.026
12 8 13 31 180.000
12 8 13 32 180.000
12 8 13 33 180.000
CHIRAL ATOMS
C 7 is chiral: counterclockwise
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