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(2R,3S)-2-hydroxy-3-(N-tertbutoxycarbonyl) amino-3- phenyl- methyl propionate |
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ID: B184433 CAS:124605-42-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:[C@@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)(C(=O)OC)O FORMULA: C15H21NO5
MASS: 295.3309
EXACT MASS: 295.1419728
INTERATOMIC DISTANCES
C 1 C 2 C 3 N 4 C 5 O 6
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C 1 0.0000
C 2 2.1785 0.0000
C 3 0.8275 1.4250 0.0000
N 4 1.4250 0.8233 0.8233 0.0000
C 5 0.8275 2.8500 1.4250 2.1769 0.0000
O 6 2.8500 0.8233 2.1769 1.4250 3.5863 0.0000
O 7 2.4669 0.8250 1.6394 1.4238 2.9590 1.4321
O 8 1.4280 2.9647 1.6424 2.4657 0.8167 3.7686
C 9 1.4280 1.6424 0.8167 1.4208 1.6424 2.4657
C 10 3.5873 1.4250 2.8500 2.1769 4.2750 0.8233
O 11 0.8250 2.4812 1.4393 1.6579 1.4311 2.9773
O 12 1.4250 3.5873 2.1785 2.8500 0.8275 4.2750
C 13 4.2750 2.1761 3.5858 2.8500 5.0042 1.4250
C 14 3.7662 1.6394 2.9590 2.4627 4.3457 1.4238
C 15 4.4006 2.2273 3.6481 2.9960 5.0713 1.6305
C 16 1.6500 2.4657 1.4208 2.1739 1.4208 3.2890
C 17 2.1829 1.4187 1.4229 1.6417 2.4694 2.1711
C 18 2.1785 4.2750 2.8500 3.5863 1.4250 5.0045
C 19 2.8652 2.1807 2.1835 2.4750 2.9733 2.8538
C 20 2.4750 2.9646 2.1743 2.8487 2.1743 3.7692
C 21 2.9822 2.8559 2.4750 2.9741 2.8559 3.5926
O 7 O 8 C 9 C 10 O 11 O 12
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O 7 0.0000
O 8 2.8417 0.0000
C 9 1.4167 1.4250 0.0000
C 10 1.6538 4.3523 2.9647 0.0000
O 11 2.9761 2.1794 2.1848 3.7819 0.0000
O 12 3.7662 1.4280 2.4699 5.0052 1.6394 0.0000
C 13 2.4750 5.1357 3.7672 0.8212 4.3644 5.7000
C 14 1.4250 4.2667 2.8417 0.8250 4.1206 5.1327
C 15 2.3067 5.1021 3.6908 0.8208 4.6011 5.8143
C 16 2.1672 0.8233 0.8233 3.7686 2.4750 2.1802
C 17 0.8083 2.1811 0.8269 2.4621 2.8622 3.2968
C 18 4.3457 1.6424 2.9647 5.7000 2.4669 0.8275
C 19 1.4218 2.4777 1.4372 2.9673 3.6071 3.7833
C 20 2.4585 1.4280 1.4280 4.1123 3.3000 2.8559
C 21 2.1748 2.1865 1.6583 3.7747 3.7900 3.5992
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.4285 0.0000
C 15 0.6300 1.0050 0.0000
C 16 4.5779 3.5771 4.4704 0.0000
C 17 3.2833 2.1631 3.0953 1.4292 0.0000
C 18 6.4255 5.7512 6.4953 2.4657 3.7726 0.0000
C 19 3.7687 2.4591 3.4587 1.6544 0.8333 4.1201
C 20 4.9335 3.7608 4.7260 0.8250 1.6502 2.9646
C 21 4.5831 3.2860 4.2851 1.4352 1.4372 3.7747
C 19 C 20 C 21
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C 19 0.0000
C 20 1.4292 0.0000
C 21 0.8269 0.8275 0.0000
ATOMIC CHARGES
C 1 0.2734964039
C 2 0.4212433128
C 3 0.1621983266
N 4 -0.1627559250
C 5 0.3499913789
O 6 -0.4407900304
O 7 -0.2245556130
O 8 -0.2471959559
C 9 0.0006009699
C 10 0.1378772420
O 11 -0.2088024031
O 12 -0.4426166488
C 13 0.0437421798
C 14 0.0437421798
C 15 0.0437421798
C 16 -0.0025236741
C 17 -0.0025236741
C 18 0.2556842359
C 19 -0.0002679093
C 20 -0.0002679093
C 21 -0.0000186661
BOND ANGLES
9 3 1 Car C3 C3 120.566
3 1 11 C3 C3 O3 121.142
1 3 9 C3 C3 Car 120.566
20 21 19 Car Car Car 119.511
21 19 17 Car Car Car 119.923
19 21 20 Car Car Car 119.511
21 20 16 Car Car Car 120.566
TORSION ANGLES
6 2 4 3 179.974
7 2 4 3 0.026
4 3 1 5 179.974
4 3 1 11 0.026
9 3 1 5 0.026
9 3 1 11 179.974
2 4 3 1 179.974
2 4 3 9 0.026
8 5 1 3 0.026
8 5 1 11 179.974
12 5 1 3 179.974
12 5 1 11 0.026
10 6 2 4 179.974
10 6 2 7 0.026
1 3 9 16 0.026
1 3 9 17 179.974
4 3 9 16 179.974
4 3 9 17 0.026
13 10 6 2 179.974
14 10 6 2 0.026
15 10 6 2 179.974
18 12 5 1 179.974
18 12 5 8 0.026
20 16 9 3 179.974
20 16 9 17 0.026
19 17 9 3 179.974
19 17 9 16 0.026
21 19 17 9 0.026
21 20 16 9 0.026
20 21 19 17 0.026
19 21 20 16 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 3 is chiral: clockwise
C 10 is chiral: counterclockwise
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