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Fmoc-N-methyl-D-leucine |
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ID: API-28957 CAS:103478-63-3 Supplier:APIchem SMILES:CC(C)C[C@@H](N(C)C(=O)OCC1c2ccccc2c2ccccc12)C(=O)O ChemMol.com FORMULA: C22H25NO4
MASS: 367.4382
EXACT MASS: 367.1783583
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 N 6
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C 1 0.0000
C 2 0.8249 0.0000
C 3 1.4289 0.8250 0.0000
C 4 1.4289 0.8250 1.4290 0.0000
C 5 2.1827 1.4290 1.6501 0.8250 0.0000
N 6 2.8579 2.1828 2.4751 1.4290 0.8250 0.0000
C 7 2.9746 2.4751 2.9746 1.6501 1.4290 0.8250
C 8 3.5960 2.8579 2.9746 2.1827 1.4289 0.8249
O 9 3.7806 2.9746 2.8579 2.4750 1.6500 1.4289
O 10 4.2868 3.5961 3.7807 2.8579 2.1827 1.4289
C 11 5.0183 4.2869 4.3656 3.5961 2.8579 2.1827
C 12 5.7157 5.0183 5.1521 4.2868 3.5960 2.8578
C 13 6.4781 5.7555 5.8252 5.0517 4.3267 3.6271
C 14 6.8171 6.0515 6.0111 5.4127 4.6353 4.0255
C 15 7.6413 6.8734 6.8171 6.2376 5.4592 4.8486
C 16 8.1118 7.3738 7.3902 6.6890 5.9460 5.2694
C 17 7.8291 7.1329 7.2398 6.4004 5.7086 4.9716
C 18 7.0269 6.3446 6.4864 5.5994 4.9266 4.1727
C 19 6.6829 6.0595 6.3020 5.2741 4.6812 3.8800
C 20 7.0901 6.5275 6.8484 5.7180 5.2034 4.3823
C 21 6.7491 6.2597 6.6700 5.4364 5.0228 4.2001
C 22 5.9350 5.4653 5.9068 4.6405 4.2685 3.4536
C 23 5.4421 4.8968 5.2636 4.0810 3.6136 2.7887
C 24 5.8597 5.2349 5.4880 4.4494 3.8608 3.0563
C 25 2.4750 1.6501 1.4290 1.4290 0.8250 1.4290
O 26 3.3000 2.4751 2.1828 2.1828 1.4290 1.6500
O 27 2.1827 1.4290 0.8250 1.6500 1.4290 2.1828
C 7 C 8 O 9 O 10 C 11 C 12
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C 7 0.0000
C 8 1.4289 0.0000
O 9 2.1827 0.8250 0.0000
O 10 1.6500 0.8250 1.4290 0.0000
C 11 2.4750 1.4290 1.6501 0.8250 0.0000
C 12 2.9745 2.1827 2.4750 1.4289 0.8249 0.0000
C 13 3.7934 2.8981 3.0342 2.2083 1.4701 0.8250
C 14 4.3282 3.2306 3.1543 2.6827 1.8628 1.5074
C 15 5.1304 4.0554 3.9594 3.4922 2.6784 2.2282
C 16 5.4376 4.5189 4.5456 3.8568 3.0936 2.4631
C 17 5.0222 4.2876 4.4631 3.5432 2.8743 2.1154
C 18 4.1993 3.5174 3.7672 2.7486 2.1347 1.3349
C 19 3.7547 3.3457 3.7672 2.5251 2.1347 1.3349
C 20 4.1175 3.9531 4.4631 3.1301 2.8743 2.1153
C 21 3.7919 3.9189 4.5455 3.1324 3.0935 2.4629
C 22 2.9913 3.2643 3.9594 2.5306 2.6785 2.2282
C 23 2.4682 2.4944 3.1541 1.7270 1.8627 1.5073
C 24 2.9441 2.5479 3.0342 1.7230 1.4701 0.8249
C 25 2.1828 1.6500 1.4289 2.4750 2.9746 3.7806
O 26 2.4750 1.4289 0.8249 2.1827 2.4750 3.2999
O 27 2.8579 2.4750 2.1827 3.3000 3.7807 4.5934
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.8250 0.0000
C 15 1.4289 0.8249 0.0000
C 16 1.6501 1.4289 0.8250 0.0000
C 17 1.4289 1.6500 1.4289 0.8251 0.0000
C 18 0.8250 1.4289 1.6500 1.4290 0.8250 0.0000
C 19 1.3349 2.1154 2.4629 2.2283 1.5074 0.8250
C 20 2.1487 2.9002 3.1400 2.7415 1.9290 1.5074
C 21 2.7298 3.5341 3.8781 3.5431 2.7414 2.2282
C 22 2.7299 3.5542 4.0529 3.8782 3.1401 2.4629
C 23 2.1487 2.9488 3.5541 3.5341 2.9002 2.1153
C 24 1.3348 2.1487 2.7297 2.7299 2.1486 1.3348
C 25 4.4190 4.5825 5.3882 5.9662 5.8416 5.1078
O 26 3.8433 3.9026 4.6871 5.3150 5.2716 4.5880
O 27 5.2091 5.3219 6.1129 6.7250 6.6360 5.9153
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 0.8250 0.0000
C 21 1.4289 0.8250 0.0000
C 22 1.6500 1.4289 0.8250 0.0000
C 23 1.4289 1.6501 1.4290 0.8251 0.0000
C 24 0.8249 1.4290 1.6501 1.4290 0.8250 0.0000
C 25 4.9911 5.6007 5.5257 4.8209 4.0969 4.1977
O 26 4.5880 5.2716 5.3150 4.6872 3.9025 3.8433
O 27 5.8149 6.4250 6.3374 5.6193 4.9100 5.0226
C 25 O 26 O 27
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C 25 0.0000
O 26 0.8250 0.0000
O 27 0.8250 1.4290 0.0000
ATOMIC CHARGES
C 1 0.0000701508
C 2 0.0022176376
C 3 0.0000701508
C 4 0.0315554713
C 5 0.1815703940
N 6 -0.2353688051
C 7 0.1188038860
C 8 0.4053200740
O 9 -0.2261822844
O 10 -0.4338090242
C 11 0.2186843042
C 12 0.0883899396
C 13 -0.0148013641
C 14 -0.0038379889
C 15 -0.0003110332
C 16 -0.0000197602
C 17 -0.0003110332
C 18 -0.0038379889
C 19 -0.0038379889
C 20 -0.0003110332
C 21 -0.0000197602
C 22 -0.0003110332
C 23 -0.0038379889
C 24 -0.0148013641
C 25 0.3825472419
O 26 -0.2438153998
O 27 -0.2438153998
BOND ANGLES
4 2 3 C3 C3 C3 119.999
3 2 4 C3 C3 C3 119.999
2 4 5 C3 C3 C3 120.002
25 5 6 Cac C3 Nam 119.999
5 6 7 C3 Nam C3 119.999
5 6 8 C3 Nam C2 119.999
8 6 7 C2 Nam C3 120.002
7 6 8 C3 Nam C2 120.002
6 8 9 Nam C2 O2 120.002
6 8 10 Nam C2 O3 119.999
10 8 9 O3 C2 O2 119.999
9 8 10 O2 C2 O3 119.999
8 10 11 C2 O3 C3 120.002
24 12 13 Car C3 Car 107.997
12 13 14 C3 Car Car 132.006
12 13 18 C3 Car Car 107.996
18 13 14 Car Car Car 119.997
13 14 15 Car Car Car 120.004
14 13 18 Car Car Car 119.997
13 18 19 Car Car Car 108.003
24 19 20 Car Car Car 120.010
19 20 21 Car Car Car 119.997
13 12 24 Car C3 Car 107.997
20 19 24 Car Car Car 120.010
6 5 25 Nam C3 Cac 119.999
5 25 26 C3 Cac O.co2 119.999
5 25 27 C3 Cac O.co2 119.999
27 25 26 O.co2 Cac O.co2 120.002
26 25 27 O.co2 Cac O.co2 120.002
TORSION ANGLES
1 2 4 5 179.974
3 2 4 5 0.026
2 4 5 6 179.974
2 4 5 25 0.026
4 5 6 7 0.026
4 5 6 8 179.974
25 5 6 7 179.974
25 5 6 8 0.026
5 6 8 9 0.026
5 6 8 10 179.974
7 6 8 9 179.974
7 6 8 10 0.026
6 8 10 11 179.974
9 8 10 11 0.026
8 10 11 12 179.974
10 11 12 13 179.974
10 11 12 24 0.026
11 12 13 14 0.026
11 12 13 18 179.974
24 12 13 14 179.974
24 12 13 18 0.026
12 13 14 15 179.974
18 13 14 15 0.026
13 14 15 16 0.026
14 15 16 17 0.026
15 16 17 18 0.026
16 17 18 13 0.026
16 17 18 19 179.974
12 13 18 17 179.974
12 13 18 19 0.026
14 13 18 17 0.026
14 13 18 19 179.974
17 18 19 20 0.026
17 18 19 24 179.974
13 18 19 20 179.974
13 18 19 24 0.026
18 19 20 21 179.974
24 19 20 21 0.026
19 20 21 22 0.026
20 21 22 23 0.026
21 22 23 24 0.026
22 23 24 12 179.974
22 23 24 19 0.026
11 12 24 23 0.026
11 12 24 19 179.974
13 12 24 23 179.974
13 12 24 19 0.026
18 19 24 23 179.974
18 19 24 12 0.026
20 19 24 23 0.026
20 19 24 12 179.974
4 5 25 26 179.974
4 5 25 27 0.026
6 5 25 26 0.026
6 5 25 27 179.974
CHIRAL ATOMS
C 5 is chiral: clockwise
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