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(S)-N-Boc-3-Amino-3-phenylpropanoic acid |
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ID: API-28941 CAS:103365-47-5 Supplier:APIchem SMILES:O(C(C)(C)C)C(=O)N[C@H](c1ccccc1)CC(=O)[O-] ChemMol.com FORMULA: C14H18NO4
MASS: 264.2970
EXACT MASS: 264.1235831
TOTAL CHARGE: -1
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 N 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
O 3 4.5826 3.0000 0.0000
O 4 4.5826 3.4641 1.7320 0.0000
N 5 1.7320 1.7320 3.4641 3.0000 0.0000
C 6 1.0000 2.0000 5.0000 5.2915 2.6457 0.0000
C 7 2.6457 2.0000 2.6458 2.0000 1.0000 3.4641
C 8 3.4641 3.0000 3.0000 1.7321 1.7320 4.3589
C 9 3.0000 1.7321 1.7320 1.7320 1.7321 3.6056
C 10 2.0000 2.6457 5.5677 6.0828 3.6055 1.0000
C 11 1.4142 2.9093 5.8873 5.9940 3.1196 1.0000
C 12 1.4142 1.2393 4.1641 4.6981 2.5036 1.0000
C 13 1.0000 1.0000 3.6055 3.6056 1.0000 1.7320
C 14 3.6055 3.6055 4.0000 2.6458 2.0000 4.5826
C 15 4.3589 3.6056 2.6457 1.0000 2.6458 5.1962
C 16 4.0000 2.6458 1.0000 1.0000 2.6458 4.5826
C 17 4.5826 4.5826 4.5826 3.0000 3.0000 5.5678
C 18 5.1962 4.5826 3.4641 1.7320 3.4641 6.0828
C 19 5.2915 5.0000 4.3589 2.6458 3.6055 6.2450
H 20 2.2145 1.3800 2.6009 2.3716 0.8743 2.9435
H 21 2.4267 1.1267 2.1829 2.3451 1.4155 2.9898
H 22 3.1671 1.6279 1.4155 2.0295 2.1829 3.6167
H 23 1.8397 2.2900 4.0130 3.3533 0.6200 2.8292
H 24 1.9038 1.7777 4.5633 5.2360 3.1229 1.1766
H 25 2.0939 3.0874 6.0625 6.4560 3.8024 1.1766
H 26 2.6200 3.1407 5.9770 6.6018 4.2100 1.6200
H 27 2.0939 2.2883 5.1005 5.7523 3.5086 1.1766
H 28 1.0698 2.7583 5.6519 5.5993 2.6488 1.1766
H 29 1.9038 3.4980 6.4540 6.4690 3.5256 1.6200
H 30 1.9038 3.1762 6.1761 6.4244 3.6354 1.1766
H 31 1.9038 1.0063 3.6871 4.4046 2.6112 1.6200
H 32 1.0698 0.8248 3.8241 4.1828 1.8848 1.1766
H 33 3.2069 3.4849 4.3433 3.1408 1.7732 4.2029
H 34 4.4726 3.4849 2.0699 0.3800 2.8292 5.2330
H 35 4.8212 5.0104 5.1927 3.6200 3.3533 5.8193
H 36 5.7415 5.0104 3.5191 1.8397 4.0130 6.6018
H 37 5.8808 5.6200 4.8708 3.1408 4.2100 6.8428
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0001 1.7321 0.0000
C 10 4.3589 5.2915 4.3589 0.0000
C 11 4.0576 4.8439 4.3814 1.4142 0.0000
C 12 3.0880 4.0664 2.9671 1.4142 2.0000 0.0000
C 13 1.7320 2.6457 2.0000 2.6457 2.3942 1.5060
C 14 1.7320 1.0000 2.6458 5.5678 4.8715 4.5020
C 15 1.7321 1.0001 2.0000 6.0828 5.7616 4.7753
C 16 1.7321 2.0000 1.0000 5.2915 5.3785 3.8822
C 17 2.6457 1.7320 3.4641 6.5574 5.8079 5.5016
C 18 2.6458 1.7321 3.0000 7.0000 6.5724 5.7275
C 19 3.0000 2.0000 3.6056 7.2111 6.5927 6.0445
H 20 0.6200 1.6200 0.8744 3.7979 3.6233 2.4900
H 21 1.0812 2.0295 0.6200 3.7402 3.7865 2.3537
H 22 1.5968 2.3451 0.6199 4.2580 4.4804 2.8438
H 23 1.4157 1.8396 2.2901 3.8242 3.1085 2.8890
H 24 3.6933 4.6776 3.5055 1.0698 2.0939 0.6200
H 25 4.6402 5.5256 4.7546 0.6200 1.0698 1.9038
H 26 4.9340 5.8808 4.8708 0.6200 1.9038 1.9038
H 27 4.1517 5.1222 4.0203 0.6200 1.9038 1.0698
H 28 3.6233 4.3461 4.0596 1.9038 0.6200 2.0939
H 29 4.4984 5.2188 4.9033 1.9038 0.6200 2.6200
H 30 4.5352 5.3673 4.7624 1.0698 0.6200 2.0939
H 31 3.0021 4.0016 2.6845 1.9038 2.6200 0.6200
H 32 2.4900 3.4584 2.4675 1.9038 2.0939 0.6200
H 33 1.8396 1.4157 2.8292 5.2004 4.3957 4.2434
H 34 1.8397 1.4158 1.7732 6.0634 5.8868 4.7026
H 35 3.1407 2.2900 4.0130 6.8179 5.9601 5.8486
H 36 3.1408 2.2901 3.3533 7.4970 7.1312 6.1899
H 37 3.6200 2.6200 4.2101 7.8144 7.1616 6.6603
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.0000 0.0000
C 15 3.4641 1.7321 0.0000
C 16 3.0000 3.0000 1.7320 0.0000
C 17 4.0000 1.0000 2.0000 3.6056 0.0000
C 18 4.3589 2.0000 1.0000 2.6457 1.7321 0.0000
C 19 4.5826 1.7320 1.7321 3.4641 1.0000 1.0001
H 20 1.2346 2.2901 2.2901 1.8397 3.2380 3.2380
H 21 1.4332 2.8113 2.5068 1.5968 3.7220 3.4977
H 22 2.1944 3.2657 2.5068 1.0812 4.0761 3.4977
H 23 1.4158 1.7732 2.8292 3.1408 2.7431 3.5192
H 24 2.1242 5.1218 5.3636 4.3791 6.1215 6.3252
H 25 2.9083 5.6972 6.3723 5.7166 6.6677 7.2530
H 26 3.2380 6.1810 6.6486 5.7745 7.1725 7.5792
H 27 2.5121 5.5055 5.8449 4.9080 6.5047 6.7943
H 28 2.0631 4.3054 5.2916 5.0589 5.2246 6.0631
H 29 2.9035 5.1410 6.1678 5.9032 6.0357 6.9313
H 30 2.8242 5.4494 6.2579 5.7474 6.3982 7.0993
H 31 1.6788 4.5627 4.6051 3.5215 5.5514 5.5863
H 32 0.8901 3.8823 4.1962 3.4258 4.8818 5.1350
H 33 2.7431 0.6200 2.2901 3.3533 1.4158 2.6200
H 34 3.5192 2.2901 0.6200 1.2347 2.6200 1.4158
H 35 4.3433 1.4158 2.6200 4.2100 0.6200 2.2901
H 36 4.8708 2.6200 1.4158 2.8292 2.2901 0.6200
H 37 5.1927 2.2901 2.2901 4.0131 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 3.6200 0.0000
H 21 4.0023 0.5869 0.0000
H 22 4.1712 1.3135 0.7971 0.0000
H 23 3.4849 1.4673 2.0284 2.7806 0.0000
H 24 6.6603 3.0880 2.9044 3.3141 3.4950 0.0000
H 25 7.3846 4.1178 4.1353 4.7150 3.9264 1.6640
H 26 7.8144 4.3589 4.2573 4.7187 4.4422 1.4142
H 27 7.0878 3.5582 3.4126 3.8470 3.8211 0.5374
H 28 6.0339 3.2498 3.4944 4.2364 2.5618 2.3532
H 29 6.8728 4.1110 4.3231 5.0412 3.4198 2.6924
H 30 7.1616 4.0576 4.1513 4.7926 3.6785 2.0000
H 31 6.0010 2.3826 2.1064 2.4487 3.0923 0.8768
H 32 5.4296 1.9062 1.8475 2.4415 2.2905 1.2400
H 33 2.2900 2.2900 2.8610 3.4355 1.3800 4.8566
H 34 2.2901 2.2901 2.3584 2.1693 3.1269 5.2625
H 35 1.4157 3.7058 4.2218 4.6304 3.0000 6.4649
H 36 1.4158 3.7058 3.8988 3.7874 4.1077 6.7752
H 37 0.6200 4.2400 4.6186 4.7657 4.0601 7.2769
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 1.2400 0.8768 0.0000
H 28 1.6640 2.4531 2.2910 0.0000
H 29 1.4142 2.2910 2.4531 0.8768 0.0000
H 30 0.5374 1.4142 1.6640 1.2400 0.8768 0.0000
H 31 2.4531 2.2910 1.4142 2.6924 3.2400 2.6924
H 32 2.2910 2.4531 1.6640 2.0000 2.6924 2.3532
H 33 5.2761 5.8193 5.1981 3.8094 4.6212 4.9903
H 34 6.4059 6.6018 5.7673 5.4629 6.3377 6.3431
H 35 6.8758 7.4373 6.8162 5.3575 6.1282 6.5659
H 36 7.7766 8.0643 7.2596 6.6358 7.5077 7.6448
H 37 7.9747 8.4201 7.7007 6.5927 7.4203 7.7383
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 0.8768 0.0000
H 33 4.3843 3.6325 0.0000
H 34 4.4555 4.1597 2.8059 0.0000
H 35 5.9517 5.2332 1.6200 3.2400 0.0000
H 36 6.0043 5.6120 3.2400 1.6200 2.8059 0.0000
H 37 6.6209 6.0445 2.8059 2.8059 1.6199 1.6200
H 37
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H 37 0.0000
ATOMIC CHARGES
O 1 -0.4446610199
O 2 -0.2264505778
O 3 -0.5497476220
O 4 -0.5497476220
N 5 -0.2739455126
C 6 0.1067838206
C 7 0.0565156589
C 8 -0.0267563325
C 9 0.0095213891
C 10 -0.0253133903
C 11 -0.0253133903
C 12 -0.0253133903
C 13 0.4012389924
C 14 -0.0567942913
C 15 -0.0567942913
C 16 0.0438186052
C 17 -0.0614425809
C 18 -0.0614425809
C 19 -0.0617402158
H 20 0.0552792498
H 21 0.0346080651
H 22 0.0346080651
H 23 0.1526155051
H 24 0.0267782874
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 0.0620880761
H 34 0.0620880761
H 35 0.0617671833
H 36 0.0617671833
H 37 0.0617583613
BOND ANGLES
13 1 6 C2 O3 C3 120.001
1 6 10 O3 C3 C3 179.974
1 6 11 O3 C3 C3 90.000
1 6 12 O3 C3 C3 90.000
6 1 13 C3 O3 C2 120.001
8 7 5 Car C3 Nam 120.001
7 5 13 C3 Nam C2 120.001
7 5 23 C3 Nam HC 119.998
9 7 5 C3 C3 Nam 120.001
7 5 13 C3 Nam C2 120.001
7 5 23 C3 Nam HC 119.998
20 7 5 HC C3 Nam 59.999
7 5 13 C3 Nam C2 120.001
7 5 23 C3 Nam HC 119.998
23 5 13 HC Nam C2 120.002
13 5 23 C2 Nam HC 120.002
11 6 10 C3 C3 C3 90.000
6 10 25 C3 C3 HC 90.000
6 10 26 C3 C3 HC 179.974
6 10 27 C3 C3 HC 90.000
12 6 10 C3 C3 C3 90.000
6 10 25 C3 C3 HC 90.000
6 10 26 C3 C3 HC 179.974
6 10 27 C3 C3 HC 90.000
10 6 11 C3 C3 C3 90.000
6 11 28 C3 C3 HC 90.000
6 11 29 C3 C3 HC 179.974
6 11 30 C3 C3 HC 90.000
12 6 11 C3 C3 C3 179.974
6 11 28 C3 C3 HC 90.000
6 11 29 C3 C3 HC 179.974
6 11 30 C3 C3 HC 90.000
10 6 12 C3 C3 C3 90.000
6 12 24 C3 C3 HC 90.000
6 12 31 C3 C3 HC 179.974
6 12 32 C3 C3 HC 90.000
11 6 12 C3 C3 C3 179.974
6 12 24 C3 C3 HC 90.000
6 12 31 C3 C3 HC 179.974
6 12 32 C3 C3 HC 90.000
5 7 8 Nam C3 Car 120.001
7 8 14 C3 Car Car 120.001
7 8 15 C3 Car Car 119.998
9 7 8 C3 C3 Car 119.998
7 8 14 C3 Car Car 120.001
7 8 15 C3 Car Car 119.998
20 7 8 HC C3 Car 179.974
7 8 14 C3 Car Car 120.001
7 8 15 C3 Car Car 119.998
5 7 9 Nam C3 C3 120.001
7 9 16 C3 C3 Cac 120.001
7 9 21 C3 C3 HC 79.990
7 9 22 C3 C3 HC 159.999
8 7 9 Car C3 C3 119.998
7 9 16 C3 C3 Cac 120.001
7 9 21 C3 C3 HC 79.990
7 9 22 C3 C3 HC 159.999
20 7 9 HC C3 C3 60.002
7 9 16 C3 C3 Cac 120.001
7 9 21 C3 C3 HC 79.990
7 9 22 C3 C3 HC 159.999
5 7 20 Nam C3 HC 59.999
8 7 20 Car C3 HC 179.974
9 7 20 C3 C3 HC 60.002
15 8 14 Car Car Car 120.001
8 14 17 Car Car Car 120.001
8 14 33 Car Car HC 119.998
14 8 15 Car Car Car 120.001
8 15 18 Car Car Car 119.998
8 15 34 Car Car HC 120.000
21 9 16 HC C3 Cac 160.009
22 9 16 HC C3 Cac 80.000
16 9 21 Cac C3 HC 160.009
22 9 21 HC C3 HC 80.009
16 9 22 Cac C3 HC 80.000
21 9 22 HC C3 HC 80.009
26 10 25 HC C3 HC 90.000
27 10 25 HC C3 HC 179.974
25 10 26 HC C3 HC 90.000
27 10 26 HC C3 HC 90.000
25 10 27 HC C3 HC 179.974
26 10 27 HC C3 HC 90.000
29 11 28 HC C3 HC 90.000
30 11 28 HC C3 HC 179.974
28 11 29 HC C3 HC 90.000
30 11 29 HC C3 HC 90.000
28 11 30 HC C3 HC 179.974
29 11 30 HC C3 HC 90.000
31 12 24 HC C3 HC 90.000
32 12 24 HC C3 HC 179.974
24 12 31 HC C3 HC 90.000
32 12 31 HC C3 HC 90.000
24 12 32 HC C3 HC 179.974
31 12 32 HC C3 HC 90.000
33 14 17 HC Car Car 120.002
14 17 19 Car Car Car 120.001
14 17 35 Car Car HC 120.002
17 14 33 Car Car HC 120.002
34 15 18 HC Car Car 120.002
15 18 19 Car Car Car 119.998
15 18 36 Car Car HC 120.002
18 15 34 Car Car HC 120.002
35 17 19 HC Car Car 119.998
17 19 37 Car Car HC 120.001
19 17 35 Car Car HC 119.998
36 18 19 HC Car Car 120.000
18 19 37 Car Car HC 119.998
19 18 36 Car Car HC 120.000
TORSION ANGLES
13 1 6 10 180.000
13 1 6 11 179.974
13 1 6 12 0.026
6 1 13 2 0.026
6 1 13 5 179.974
8 7 5 13 179.974
8 7 5 23 0.026
9 7 5 13 0.026
9 7 5 23 179.974
20 7 5 13 0.026
20 7 5 23 179.974
7 5 13 1 179.974
7 5 13 2 0.026
23 5 13 1 0.026
23 5 13 2 179.974
1 6 10 25 180.000
1 6 10 26 180.000
1 6 10 27 180.000
11 6 10 25 0.026
11 6 10 26 180.000
11 6 10 27 179.974
12 6 10 25 179.974
12 6 10 26 180.000
12 6 10 27 0.026
1 6 11 28 0.026
1 6 11 29 180.000
1 6 11 30 179.974
10 6 11 28 179.974
10 6 11 29 180.000
10 6 11 30 0.026
12 6 11 28 180.000
12 6 11 29 180.000
12 6 11 30 180.000
1 6 12 24 179.974
1 6 12 31 180.000
1 6 12 32 0.026
10 6 12 24 0.026
10 6 12 31 180.000
10 6 12 32 179.974
11 6 12 24 180.000
11 6 12 31 180.000
11 6 12 32 180.000
5 7 8 14 0.026
5 7 8 15 179.974
9 7 8 14 179.974
9 7 8 15 0.026
20 7 8 14 180.000
20 7 8 15 180.000
5 7 9 16 179.974
5 7 9 21 0.026
5 7 9 22 0.026
8 7 9 16 0.026
8 7 9 21 179.974
8 7 9 22 179.974
20 7 9 16 179.974
20 7 9 21 0.026
20 7 9 22 0.026
7 8 14 17 179.974
7 8 14 33 0.026
15 8 14 17 0.026
15 8 14 33 179.974
7 8 15 18 179.974
7 8 15 34 0.026
14 8 15 18 0.026
14 8 15 34 179.974
7 9 16 3 179.974
7 9 16 4 0.026
21 9 16 3 0.026
21 9 16 4 179.974
22 9 16 3 0.026
22 9 16 4 179.974
8 14 17 19 0.026
8 14 17 35 179.974
33 14 17 19 179.974
33 14 17 35 0.026
8 15 18 19 0.026
8 15 18 36 179.974
34 15 18 19 179.974
34 15 18 36 0.026
14 17 19 18 0.026
14 17 19 37 179.974
35 17 19 18 179.974
35 17 19 37 0.026
15 18 19 17 0.026
15 18 19 37 179.974
36 18 19 17 179.974
36 18 19 37 0.026
CHIRAL ATOMS
C 7 is chiral: counterclockwise
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