|
3-tert-Butyl-L-serine |
|
|
|
ID: API-25648 CAS:171866-72-1 Supplier:APIchem SMILES:C([C@@H]([C@@H](C(=O)O)N)O)(C)C ChemMol.com FORMULA: C6H13NO3
MASS: 147.1723
EXACT MASS: 147.0895433
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 O 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.8233 0.0000
C 3 1.4250 0.8212 0.0000
C 4 2.1777 1.4250 0.8233 0.0000
O 5 2.8500 2.1754 1.4250 0.8212 0.0000
C 6 0.8250 1.4275 2.1784 2.8525 3.5877 0.0000
C 7 0.8250 1.4275 1.6478 2.4711 2.9684 1.4289
O 8 2.4704 1.6471 1.4271 0.8250 1.4253 2.9691
N 9 1.6460 1.4252 0.8250 1.4271 1.6471 2.4711
O 10 1.4271 0.8250 1.4252 1.6460 2.4673 1.6476
C 7 O 8 N 9 O 10
--------------------------------------------
C 7 0.0000
O 8 2.9712 0.0000
N 9 1.4258 2.1809 0.0000
O 10 2.1812 1.4250 2.1793 0.0000
ATOMIC CHARGES
C 1 0.0325056474
C 2 0.1803456176
C 3 0.2243319003
C 4 0.3844344235
O 5 -0.2439549840
C 6 0.0026671458
C 7 0.0026671458
O 8 -0.2439549840
N 9 -0.1180566960
O 10 -0.2209852164
BOND ANGLES
10 2 3 O3 C3 C3 119.940
2 3 4 C3 C3 Cac 120.116
2 3 9 C3 C3 N3 119.940
2 1 6 C3 C3 C3 120.004
7 1 6 C3 C3 C3 119.997
6 1 2 C3 C3 C3 120.004
1 2 3 C3 C3 C3 120.116
1 2 10 C3 C3 O3 119.944
7 1 2 C3 C3 C3 119.999
1 2 3 C3 C3 C3 120.116
1 2 10 C3 C3 O3 119.944
6 1 7 C3 C3 C3 119.997
2 1 7 C3 C3 C3 119.999
9 3 4 N3 C3 Cac 119.944
3 4 8 C3 Cac O.co2 119.944
3 4 5 C3 Cac O.co2 120.110
5 4 8 O.co2 Cac O.co2 119.946
4 3 9 Cac C3 N3 119.944
8 4 5 O.co2 Cac O.co2 119.946
3 2 10 C3 C3 O3 119.940
TORSION ANGLES
1 2 3 4 179.974
1 2 3 9 0.026
10 2 3 4 0.026
10 2 3 9 179.974
6 1 2 3 179.974
6 1 2 10 0.026
7 1 2 3 0.026
7 1 2 10 179.974
2 3 4 8 0.026
2 3 4 5 179.974
9 3 4 8 179.974
9 3 4 5 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 2 is chiral: clockwise
C 3 is chiral: clockwise
|