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Fmoc-N-methyl-D-valine |
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ID: API-28955 CAS:103478-58-6 Supplier:APIchem SMILES:CC(C)[C@@H](N(C)C(=O)OCC1c2ccccc2c2ccccc12)C(=O)O ChemMol.com FORMULA: C21H23NO4
MASS: 353.4116
EXACT MASS: 353.1627082
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 N 5 C 6
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C 1 0.0000
C 2 0.8250 0.0000
C 3 1.4289 0.8249 0.0000
C 4 1.4290 0.8250 1.4289 0.0000
N 5 2.1828 1.4290 1.6500 0.8250 0.0000
C 6 2.4750 1.6500 1.4289 1.4290 0.8250 0.0000
C 7 2.8579 2.1828 2.4750 1.4290 0.8250 1.4290
O 8 2.9746 2.4751 2.9746 1.6501 1.4290 2.1828
O 9 3.5961 2.8579 2.9746 2.1828 1.4290 1.6501
C 10 4.2869 3.5961 3.7806 2.8579 2.1828 2.4751
C 11 5.0183 4.2869 4.3655 3.5961 2.8579 2.9746
C 12 5.7555 5.0517 5.1724 4.3267 3.6271 3.7935
C 13 6.0514 5.4126 5.6413 4.6353 4.0255 4.3282
C 14 6.8733 6.2376 6.4590 5.4591 4.8486 5.1305
C 15 7.3738 6.6890 6.8222 5.9460 5.2694 5.4376
C 16 7.1328 6.4004 6.4397 5.7086 4.9717 5.0223
C 17 6.3446 5.5994 5.6192 4.9266 4.1728 4.1994
C 18 6.0595 5.2742 5.1827 4.6812 3.8800 3.7548
C 19 6.5274 5.7179 5.5176 5.2034 4.3823 4.1175
C 20 6.2597 5.4363 5.1275 5.0228 4.2001 3.7919
C 21 5.4652 4.6404 4.3074 4.2684 3.4535 2.9912
C 22 4.8967 4.0810 3.8691 3.6136 2.7887 2.4682
C 23 5.2348 4.4494 4.3730 3.8607 3.0563 2.9441
C 24 1.6501 1.4290 2.1827 0.8250 1.4290 2.1828
O 25 1.4290 1.6501 2.4750 1.4290 2.1828 2.8579
O 26 2.4751 2.1828 2.8579 1.4290 1.6501 2.4751
C 7 O 8 O 9 C 10 C 11 C 12
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C 7 0.0000
O 8 0.8250 0.0000
O 9 0.8250 1.4290 0.0000
C 10 1.4290 1.6500 0.8250 0.0000
C 11 2.1828 2.4750 1.4290 0.8250 0.0000
C 12 2.8981 3.0342 2.2082 1.4701 0.8250 0.0000
C 13 3.2304 3.1541 2.6826 1.8627 1.5073 0.8250
C 14 4.0554 3.9593 3.4921 2.6784 2.2281 1.4289
C 15 4.5189 4.5455 3.8567 3.0935 2.4629 1.6500
C 16 4.2875 4.4631 3.5432 2.8743 2.1153 1.4289
C 17 3.5174 3.7672 2.7487 2.1347 1.3348 0.8250
C 18 3.3457 3.7672 2.5251 2.1347 1.3348 1.3348
C 19 3.9530 4.4631 3.1301 2.8743 2.1153 2.1487
C 20 3.9188 4.5455 3.1323 3.0935 2.4629 2.7298
C 21 3.2642 3.9593 2.5306 2.6785 2.2282 2.7298
C 22 2.4944 3.1542 1.7270 1.8628 1.5074 2.1488
C 23 2.5478 3.0342 1.7230 1.4702 0.8250 1.3349
C 24 1.6500 1.4290 2.4750 2.9746 3.7806 4.4190
O 25 2.4750 2.1828 3.3000 3.7806 4.5934 5.2090
O 26 1.4290 0.8250 2.1828 2.4750 3.3000 3.8433
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 1.4290 0.8251 0.0000
C 16 1.6501 1.4290 0.8250 0.0000
C 17 1.4290 1.6500 1.4289 0.8250 0.0000
C 18 2.1154 2.4629 2.2282 1.5073 0.8250 0.0000
C 19 2.9002 3.1401 2.7415 1.9291 1.5074 0.8250
C 20 3.5341 3.8781 3.5430 2.7414 2.2282 1.4289
C 21 3.5542 4.0529 3.8782 3.1401 2.4630 1.6501
C 22 2.9489 3.5542 3.5342 2.9002 2.1154 1.4290
C 23 2.1488 2.7298 2.7299 2.1487 1.3349 0.8250
C 24 4.5824 5.3881 5.9662 5.8416 5.1079 4.9911
O 25 5.3218 6.1128 6.7250 6.6360 5.9154 5.8148
O 26 3.9025 4.6871 5.3150 5.2716 4.5881 4.5881
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 0.8249 0.0000
C 21 1.4290 0.8251 0.0000
C 22 1.6501 1.4290 0.8250 0.0000
C 23 1.4289 1.6500 1.4289 0.8250 0.0000
C 24 5.6007 5.5256 4.8209 4.0969 4.1977 0.0000
O 25 6.4250 6.3374 5.6192 4.9100 5.0226 0.8250
O 26 5.2716 5.3150 4.6871 3.9026 3.8433 0.8250
O 25 O 26
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O 25 0.0000
O 26 1.4290 0.0000
ATOMIC CHARGES
C 1 0.0022862087
C 2 0.0294109208
C 3 0.0022862087
C 4 0.1815023334
N 5 -0.2353697310
C 6 0.1188038816
C 7 0.4053200707
O 8 -0.2261822844
O 9 -0.4338090242
C 10 0.2186843042
C 11 0.0883899396
C 12 -0.0148013641
C 13 -0.0038379889
C 14 -0.0003110332
C 15 -0.0000197602
C 16 -0.0003110332
C 17 -0.0038379889
C 18 -0.0038379889
C 19 -0.0003110332
C 20 -0.0000197602
C 21 -0.0003110332
C 22 -0.0038379889
C 23 -0.0148013641
C 24 0.3825463166
O 25 -0.2438154040
O 26 -0.2438154040
BOND ANGLES
4 2 3 C3 C3 C3 119.999
3 2 4 C3 C3 C3 119.999
2 4 5 C3 C3 Nam 119.999
2 4 24 C3 C3 Cac 120.002
24 4 5 Cac C3 Nam 119.999
4 5 6 C3 Nam C3 119.999
4 5 7 C3 Nam C2 119.999
7 5 6 C2 Nam C3 120.002
6 5 7 C3 Nam C2 120.002
5 7 8 Nam C2 O2 120.002
5 7 9 Nam C2 O3 119.999
9 7 8 O3 C2 O2 119.999
8 7 9 O2 C2 O3 119.999
7 9 10 C2 O3 C3 119.999
23 11 12 Car C3 Car 108.003
11 12 13 C3 Car Car 131.995
11 12 17 C3 Car Car 108.002
17 12 13 Car Car Car 120.002
12 13 14 Car Car Car 119.994
13 12 17 Car Car Car 120.002
12 17 18 Car Car Car 107.998
23 18 19 Car Car Car 119.992
18 19 20 Car Car Car 120.004
12 11 23 Car C3 Car 108.003
19 18 23 Car Car Car 119.992
5 4 24 Nam C3 Cac 119.999
4 24 25 C3 Cac O.co2 119.999
4 24 26 C3 Cac O.co2 120.002
26 24 25 O.co2 Cac O.co2 119.999
25 24 26 O.co2 Cac O.co2 119.999
TORSION ANGLES
1 2 4 5 179.974
1 2 4 24 0.026
3 2 4 5 0.026
3 2 4 24 179.974
2 4 5 6 0.026
2 4 5 7 179.974
24 4 5 6 179.974
24 4 5 7 0.026
4 5 7 8 0.026
4 5 7 9 179.974
6 5 7 8 179.974
6 5 7 9 0.026
5 7 9 10 179.974
8 7 9 10 0.026
7 9 10 11 179.974
9 10 11 12 179.974
9 10 11 23 0.026
10 11 12 13 0.026
10 11 12 17 179.974
23 11 12 13 179.974
23 11 12 17 0.026
11 12 13 14 179.974
17 12 13 14 0.026
12 13 14 15 0.026
13 14 15 16 0.026
14 15 16 17 0.026
15 16 17 12 0.026
15 16 17 18 179.974
11 12 17 16 179.974
11 12 17 18 0.026
13 12 17 16 0.026
13 12 17 18 179.974
16 17 18 19 0.026
16 17 18 23 179.974
12 17 18 19 179.974
12 17 18 23 0.026
17 18 19 20 179.974
23 18 19 20 0.026
18 19 20 21 0.026
19 20 21 22 0.026
20 21 22 23 0.026
21 22 23 11 179.974
21 22 23 18 0.026
10 11 23 22 0.026
10 11 23 18 179.974
12 11 23 22 179.974
12 11 23 18 0.026
17 18 23 22 179.974
17 18 23 11 0.026
19 18 23 22 0.026
19 18 23 11 179.974
2 4 24 25 0.026
2 4 24 26 179.974
5 4 24 25 179.974
5 4 24 26 0.026
CHIRAL ATOMS
C 4 is chiral: clockwise
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