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N-Boc-(2S,3S)-(-)-2-Amino-3-methyl-1-pentanol |
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ID: API-28702 CAS:106946-74-1 Supplier:APIchem SMILES:O(C(C)(C)C)C(=O)N[C@@H]([C@H](CC)C)C(=O)O ChemMol.com FORMULA: C11H21NO4
MASS: 231.2887
EXACT MASS: 231.1470582
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 N 5 C 6
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O 1 0.0000
O 2 4.0001 0.0000
O 3 2.6458 1.7321 0.0000
O 4 1.7321 2.6458 1.0000 0.0000
N 5 1.7321 2.6458 2.0000 1.7320 0.0000
C 6 3.4642 2.0000 2.6458 3.0000 1.7321 0.0000
C 7 2.6458 1.7321 1.7320 2.0000 1.0000 1.0001
C 8 4.3590 1.7320 3.0000 3.6055 2.6458 1.0000
C 9 3.6056 3.0000 3.4641 3.6056 2.0000 1.0000
C 10 1.0000 4.5826 3.0000 2.0000 2.6458 4.3590
C 11 5.1962 2.6457 4.0000 4.5826 3.4641 1.7320
C 12 3.0000 1.0001 1.0000 1.7320 1.7320 1.7321
C 13 1.0001 3.0000 1.7320 1.0000 1.0000 2.6458
C 14 2.0000 5.2915 3.6055 2.6458 3.6055 5.2915
C 15 1.4142 5.3785 3.8982 2.9093 3.1196 4.8440
C 16 1.4142 3.8823 2.1918 1.2394 2.5036 4.0665
H 17 2.9436 2.3716 2.6008 2.7430 1.2347 0.6201
H 18 2.6009 2.2901 2.2901 2.3715 0.8743 0.8744
H 19 4.8282 1.6278 3.1671 3.8981 3.1512 1.5967
H 20 4.0507 1.1266 2.4267 3.1101 2.4059 1.0812
H 21 3.0149 3.0634 3.1995 3.1879 1.4956 1.1766
H 22 3.8243 3.6200 4.0131 4.0601 2.3716 1.6200
H 23 4.2048 3.0634 3.8121 4.0751 2.5559 1.1766
H 24 1.8397 3.1408 2.6200 2.2901 0.6200 1.8397
H 25 4.9156 2.9083 4.0477 4.5067 3.1995 1.5200
H 26 5.7415 3.2379 4.6200 5.1927 4.0130 2.2900
H 27 5.5323 2.5121 4.0478 4.7390 3.8121 2.1114
H 28 1.0698 3.4258 1.8243 0.8248 1.8847 3.4584
H 29 1.9038 3.5215 1.7907 1.0063 2.6113 4.0017
H 30 1.9037 4.3791 2.6548 1.7777 3.1229 4.6777
H 31 1.9037 5.7474 4.1762 3.1762 3.6354 5.3674
H 32 1.9038 5.9033 4.4769 3.4981 3.5257 5.2189
H 33 1.0697 5.0589 3.7041 2.7583 2.6488 4.3461
H 34 2.0938 4.9081 3.1879 2.2884 3.5086 5.1222
H 35 2.6199 5.7745 4.0601 3.1408 4.2100 5.8809
H 36 2.0939 5.7167 4.0750 3.0874 3.8024 5.5256
H 37 4.3434 0.6200 1.8397 2.8292 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 1.7321 0.0000
C 9 1.7321 1.7320 0.0000
C 10 3.4641 5.1962 4.5826 0.0000
C 11 2.6458 1.0000 2.0000 6.0828 0.0000
C 12 1.0000 2.0000 2.6458 3.6055 3.0000 0.0000
C 13 1.7320 3.4641 3.0000 1.7321 4.3589 2.0000
C 14 4.3589 6.0828 5.5678 1.0000 7.0000 4.3589
C 15 4.0576 5.7617 4.8716 1.0000 6.5724 4.3813
C 16 3.0880 4.7754 4.5020 1.0000 5.7275 2.9671
H 17 0.8743 1.6200 0.8743 3.8787 2.2901 1.8397
H 18 0.6200 1.8397 1.2347 3.5191 2.6009 1.6200
H 19 2.1829 0.6199 2.3450 5.6148 1.0812 2.1944
H 20 1.4155 0.6200 2.0295 4.8210 1.5968 1.4332
H 21 1.5201 2.1114 0.6200 4.0019 2.5558 2.5121
H 22 2.2901 2.2901 0.6200 4.8213 2.3715 3.2380
H 23 2.1115 1.5200 0.6200 5.1725 1.4955 2.9083
H 24 1.4158 2.8292 1.7733 2.8292 3.5191 2.2901
H 25 2.5121 1.1766 1.4955 5.8449 0.6200 3.0634
H 26 3.2380 1.6199 2.3715 6.6486 0.6200 3.6200
H 27 2.9083 1.1766 2.5557 6.3723 0.6200 3.0634
H 28 2.4900 4.1962 3.8823 1.1766 5.1350 2.4674
H 29 3.0021 4.6051 4.5628 1.6200 5.5863 2.6845
H 30 3.6932 5.3636 5.1218 1.1766 6.3252 3.5054
H 31 4.5352 6.2578 5.4495 1.1766 7.0993 4.7624
H 32 4.4985 6.1679 5.1411 1.6200 6.9313 4.9033
H 33 3.6233 5.2915 4.3054 1.1766 6.0630 4.0596
H 34 4.1517 5.8449 5.5055 1.1766 6.7943 4.0203
H 35 4.9339 6.6486 6.1810 1.6199 7.5792 4.8707
H 36 4.6402 6.3723 5.6973 1.1766 7.2530 4.7545
H 37 2.2901 2.2901 3.6200 4.8213 3.1407 1.4158
C 13 C 14 C 15 C 16 H 17 H 18
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C 13 0.0000
C 14 2.6458 0.0000
C 15 2.3942 1.4142 0.0000
C 16 1.5060 1.4142 2.0000 0.0000
H 17 2.2146 4.8399 4.2936 3.6952 0.0000
H 18 1.8396 4.4726 3.9717 3.3157 0.3800 0.0000
H 19 3.8917 6.4607 6.2405 5.1097 2.2128 2.3955
H 20 3.1021 5.6637 5.4647 4.3154 1.6309 1.7254
H 21 2.4825 4.9942 4.2577 3.9879 0.6950 0.9138
H 22 3.3533 5.8194 4.9903 4.8566 1.4158 1.7321
H 23 3.5505 6.1505 5.4870 5.0401 1.3471 1.7271
H 24 1.4158 3.8242 3.1085 2.8890 1.2347 1.0000
H 25 4.1517 6.7943 6.2545 5.5863 1.9721 2.3258
H 26 4.9339 7.5792 7.0993 6.3252 2.8059 3.1408
H 27 4.6402 7.2530 6.9313 5.9304 2.7145 2.9814
H 28 0.8901 1.9038 2.0939 0.6201 3.0761 2.6970
H 29 1.6789 1.9038 2.6200 0.6201 3.7144 3.3372
H 30 2.1242 1.0698 2.0939 0.6200 4.3144 3.9348
H 31 2.8243 1.0697 0.6200 2.0938 4.8368 4.5015
H 32 2.9036 1.9038 0.6201 2.6200 4.6412 4.3452
H 33 2.0631 1.9038 0.6201 2.0938 3.7740 3.4719
H 34 2.5121 0.6200 1.9037 1.0697 4.7251 4.3482
H 35 3.2380 0.6200 1.9037 1.9037 5.4428 5.0727
H 36 2.9083 0.6200 1.0698 1.9037 5.0290 4.6766
H 37 3.3533 5.4429 5.6786 4.0303 2.9788 2.8736
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7971 0.0000
H 21 2.7298 2.2545 0.0000
H 22 2.8866 2.6367 0.8768 0.0000
H 23 2.0774 1.9808 1.2400 0.8768 0.0000
H 24 3.3946 2.7169 1.1752 2.0000 2.3826 0.0000
H 25 1.5200 1.7880 2.0939 1.7875 0.9261 3.1552
H 26 1.6309 2.2128 2.9702 2.6199 1.7874 4.0130
H 27 0.8924 1.6344 3.0738 2.9702 2.0938 3.9474
H 28 4.5584 3.7615 3.3724 4.2434 4.4204 2.2904
H 29 4.8739 4.0942 4.1035 4.9803 5.0565 3.0924
H 30 5.6751 4.8851 4.6045 5.4713 5.6597 3.4950
H 31 6.7112 5.9249 4.8401 5.5903 6.0611 3.6785
H 32 6.6743 5.9137 4.5212 5.1900 5.7610 3.4198
H 33 5.7977 5.0387 3.6875 4.3958 4.9239 2.5617
H 34 6.1763 5.3830 4.9635 5.8173 6.0625 3.8211
H 35 7.0056 6.2095 5.6107 6.4384 6.7600 4.4422
H 36 6.7900 5.9955 5.1006 5.8871 6.2985 3.9264
H 37 2.0749 1.7102 3.6727 4.2400 3.6727 3.6739
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 4.9770 5.7274 5.3604 0.0000
H 29 5.5117 6.1977 5.7275 0.8769 0.0000
H 30 6.1976 6.9268 6.5095 1.2400 0.8768 0.0000
H 31 6.8061 7.6402 7.4328 2.3532 2.6923 2.0000
H 32 6.5724 7.4328 7.3251 2.6924 3.2401 2.6924
H 33 5.7169 6.5723 6.4503 2.0000 2.6924 2.3532
H 34 6.6403 7.3896 7.0000 1.6640 1.4142 0.5374
H 35 7.3896 8.1643 7.8134 2.4531 2.2910 1.4142
H 36 7.0000 7.8134 7.5486 2.2910 2.4531 1.6639
H 37 3.4624 3.7058 2.9170 3.6457 3.5925 4.4680
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 0.8769 0.0000
H 33 1.2400 0.8769 0.0000
H 34 1.6639 2.4531 2.2910 0.0000
H 35 1.4142 2.2910 2.4531 0.8768 0.0000
H 36 0.5374 1.4143 1.6640 1.2399 0.8768 0.0000
H 37 5.9972 6.2316 5.4125 5.0048 5.8809 5.9136
H 37
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H 37 0.0000
ATOMIC CHARGES
O 1 -0.4446592875
O 2 -0.4793197991
O 3 -0.2489023737
O 4 -0.2264478011
N 5 -0.2676403879
C 6 -0.0151803900
C 7 0.1255822050
C 8 -0.0511096875
C 9 -0.0602164274
C 10 0.1067838310
C 11 -0.0649635401
C 12 0.3256196061
C 13 0.4014278917
C 14 -0.0253133903
C 15 -0.0253133903
C 16 -0.0253133903
H 17 0.0321246897
H 18 0.0617910068
H 19 0.0265911630
H 20 0.0265911630
H 21 0.0233113656
H 22 0.0233113656
H 23 0.0233113656
H 24 0.1528564481
H 25 0.0229866910
H 26 0.0229866910
H 27 0.0229866910
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 0.0267782874
H 35 0.0267782874
H 36 0.0267782874
H 37 0.2951131045
BOND ANGLES
13 1 10 C2 O3 C3 120.001
1 10 14 O3 C3 C3 179.974
1 10 15 O3 C3 C3 90.000
1 10 16 O3 C3 C3 90.000
10 1 13 C3 O3 C2 120.001
37 2 12 HO O3 C2 119.998
12 2 37 C2 O3 HO 119.998
12 7 5 C2 C3 Nam 120.001
7 5 13 C3 Nam C2 119.999
7 5 24 C3 Nam HC 120.001
18 7 5 HC C3 Nam 59.999
7 5 13 C3 Nam C2 119.999
7 5 24 C3 Nam HC 120.001
24 5 13 HC Nam C2 120.001
13 5 24 C2 Nam HC 120.001
8 6 7 C3 C3 C3 120.001
6 7 5 C3 C3 Nam 120.001
6 7 12 C3 C3 C2 119.998
6 7 18 C3 C3 HC 60.002
9 6 7 C3 C3 C3 119.998
6 7 5 C3 C3 Nam 120.001
6 7 12 C3 C3 C2 119.998
6 7 18 C3 C3 HC 60.002
17 6 7 HC C3 C3 59.995
6 7 5 C3 C3 Nam 120.001
6 7 12 C3 C3 C2 119.998
6 7 18 C3 C3 HC 60.002
7 6 8 C3 C3 C3 120.001
6 8 11 C3 C3 C3 119.999
6 8 19 C3 C3 HC 160.002
6 8 20 C3 C3 HC 79.993
9 6 8 C3 C3 C3 120.001
6 8 11 C3 C3 C3 119.999
6 8 19 C3 C3 HC 160.002
6 8 20 C3 C3 HC 79.993
17 6 8 HC C3 C3 179.974
6 8 11 C3 C3 C3 119.999
6 8 19 C3 C3 HC 160.002
6 8 20 C3 C3 HC 79.993
7 6 9 C3 C3 C3 119.998
6 9 21 C3 C3 HC 90.000
6 9 22 C3 C3 HC 179.974
6 9 23 C3 C3 HC 90.000
8 6 9 C3 C3 C3 120.001
6 9 21 C3 C3 HC 90.000
6 9 22 C3 C3 HC 179.974
6 9 23 C3 C3 HC 90.000
17 6 9 HC C3 C3 60.003
6 9 21 C3 C3 HC 90.000
6 9 22 C3 C3 HC 179.974
6 9 23 C3 C3 HC 90.000
7 6 17 C3 C3 HC 59.995
8 6 17 C3 C3 HC 179.974
9 6 17 C3 C3 HC 60.003
5 7 12 Nam C3 C2 120.001
18 7 12 HC C3 C2 179.974
5 7 18 Nam C3 HC 59.999
12 7 18 C2 C3 HC 179.974
19 8 11 HC C3 C3 80.000
8 11 25 C3 C3 HC 89.999
8 11 26 C3 C3 HC 179.974
8 11 27 C3 C3 HC 90.001
20 8 11 HC C3 C3 160.009
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 19 C3 C3 HC 80.000
20 8 19 HC C3 HC 80.009
11 8 20 C3 C3 HC 160.009
19 8 20 HC C3 HC 80.009
22 9 21 HC C3 HC 90.000
23 9 21 HC C3 HC 179.974
21 9 22 HC C3 HC 90.000
23 9 22 HC C3 HC 90.000
21 9 23 HC C3 HC 179.974
22 9 23 HC C3 HC 90.000
15 10 14 C3 C3 C3 90.000
10 14 34 C3 C3 HC 89.999
10 14 35 C3 C3 HC 179.974
10 14 36 C3 C3 HC 90.001
16 10 14 C3 C3 C3 90.000
10 14 34 C3 C3 HC 89.999
10 14 35 C3 C3 HC 179.974
10 14 36 C3 C3 HC 90.001
14 10 15 C3 C3 C3 90.000
10 15 31 C3 C3 HC 89.999
10 15 32 C3 C3 HC 179.974
10 15 33 C3 C3 HC 89.996
16 10 15 C3 C3 C3 179.974
10 15 31 C3 C3 HC 89.999
10 15 32 C3 C3 HC 179.974
10 15 33 C3 C3 HC 89.996
14 10 16 C3 C3 C3 90.000
10 16 28 C3 C3 HC 90.004
10 16 29 C3 C3 HC 179.974
10 16 30 C3 C3 HC 90.001
15 10 16 C3 C3 C3 179.974
10 16 28 C3 C3 HC 90.004
10 16 29 C3 C3 HC 179.974
10 16 30 C3 C3 HC 90.001
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
35 14 34 HC C3 HC 90.000
36 14 34 HC C3 HC 179.974
34 14 35 HC C3 HC 90.000
36 14 35 HC C3 HC 90.000
34 14 36 HC C3 HC 179.974
35 14 36 HC C3 HC 90.000
32 15 31 HC C3 HC 90.005
33 15 31 HC C3 HC 179.974
31 15 32 HC C3 HC 90.005
33 15 32 HC C3 HC 90.000
31 15 33 HC C3 HC 179.974
32 15 33 HC C3 HC 90.000
29 16 28 HC C3 HC 90.000
30 16 28 HC C3 HC 179.974
28 16 29 HC C3 HC 90.000
30 16 29 HC C3 HC 89.995
28 16 30 HC C3 HC 179.974
29 16 30 HC C3 HC 89.995
TORSION ANGLES
13 1 10 14 0.026
13 1 10 15 179.974
13 1 10 16 0.026
10 1 13 4 0.026
10 1 13 5 179.974
37 2 12 3 0.026
37 2 12 7 179.974
6 7 5 13 179.974
6 7 5 24 0.026
12 7 5 13 0.026
12 7 5 24 179.974
18 7 5 13 179.974
18 7 5 24 0.026
7 5 13 1 179.974
7 5 13 4 0.026
24 5 13 1 0.026
24 5 13 4 179.974
8 6 7 5 179.974
8 6 7 12 0.026
8 6 7 18 179.974
9 6 7 5 0.026
9 6 7 12 179.974
9 6 7 18 0.026
17 6 7 5 0.026
17 6 7 12 179.974
17 6 7 18 0.026
7 6 8 11 179.974
7 6 8 19 0.026
7 6 8 20 0.026
9 6 8 11 0.026
9 6 8 19 179.974
9 6 8 20 179.974
17 6 8 11 179.974
17 6 8 19 0.026
17 6 8 20 0.026
7 6 9 21 0.026
7 6 9 22 180.000
7 6 9 23 179.974
8 6 9 21 179.974
8 6 9 22 180.000
8 6 9 23 0.026
17 6 9 21 0.026
17 6 9 22 180.000
17 6 9 23 179.974
5 7 12 2 179.974
5 7 12 3 0.026
6 7 12 2 0.026
6 7 12 3 179.974
18 7 12 2 180.000
18 7 12 3 180.000
6 8 11 25 0.026
6 8 11 26 0.026
6 8 11 27 179.974
19 8 11 25 179.974
19 8 11 26 179.974
19 8 11 27 0.026
20 8 11 25 179.974
20 8 11 26 179.974
20 8 11 27 0.026
1 10 14 34 0.026
1 10 14 35 0.026
1 10 14 36 179.974
15 10 14 34 179.974
15 10 14 35 179.974
15 10 14 36 0.026
16 10 14 34 0.026
16 10 14 35 0.026
16 10 14 36 179.974
1 10 15 31 179.974
1 10 15 32 0.026
1 10 15 33 0.026
14 10 15 31 0.026
14 10 15 32 179.974
14 10 15 33 179.974
16 10 15 31 179.974
16 10 15 32 0.026
16 10 15 33 0.026
1 10 16 28 0.026
1 10 16 29 179.974
1 10 16 30 179.974
14 10 16 28 179.974
14 10 16 29 0.026
14 10 16 30 0.026
15 10 16 28 0.026
15 10 16 29 179.974
15 10 16 30 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
C 7 is chiral: clockwise
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