 |
3DMET: B05180
|
 |
|
|
|
| |
| Entry |
B05180 |
| Name |
4-Methyl-L-glutamate |
| Formula |
C6H11NO4 |
| Weight |
161.0688 |
| Canonical SMILES |
CC(C[C@H](N)C(=O)O)C(=O)O |
| InChI |
1/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3?,4-/m0/s1 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
161.1569964
|
| LogP(o/w) |
-2.99373
|
| SlogP |
-0.4909
|
| LogS |
0.44096
|
| SMR |
3.7028
|
| TPSA (A2) |
100.62
|
| Number of rings |
0
|
| Number of atoms |
22
|
| Chiral atoms |
2
|
| H-bond acceptor |
5
|
| H-bond donor |
5
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
11
|
| Number of bonds |
21
|
| Single bonds |
19
|
| Rotatable single bonds |
4
|
| Double bonds |
2
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
147.5
|
| ASA (A2) |
341.7449464
|
| VSA (A2) |
186.5262321
|
| Density |
1.092589808
|
| Diameter |
6
|
| Dipole (debye) |
0.8266686469
|
| Globularity |
0.163997151
|
| Potential energy (kcal/mol) |
17.31159646
|
| angle bend energy |
4.945145218
|
| electrostatic energy |
-6.632549679
|
| non-bond energy |
3.749577109
|
| out-of-plane energy |
0.006532965513
|
| solvation energy |
-18.91420036
|
| bond stretch-bend energy |
0.8104713615
|
| torsion energy |
0.2985252066
|
| Van del Waals energy |
10.38212679
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| judged as |
Undefined chiral atoms
|
|
