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3DMET: B01957
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| Entry |
B01957 |
| Name |
4-Hydroxy-4-methylglutamate |
| Formula |
C6H11NO5 |
| Weight |
177.0637 |
| Canonical SMILES |
C[C@](O)(C[C@H](N)C(=O)O)C(=O)O |
| InChI |
1/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,6-/m0/s1 |
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2D and 3D structures/descriptors
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
177.155996
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| LogP(o/w) |
-3.61773
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| SlogP |
-1.376
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| LogS |
0.39998
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| SMR |
3.84878
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| TPSA (A2) |
120.85
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| Number of rings |
0
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| Number of atoms |
23
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| Chiral atoms |
2
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| H-bond acceptor |
6
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| H-bond donor |
6
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
12
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| Number of bonds |
22
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| Single bonds |
20
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| Rotatable single bonds |
4
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
151.125
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| ASA (A2) |
346.9929678
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| VSA (A2) |
189.6494555
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| Density |
1.172248114
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| Diameter |
6
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| Dipole (debye) |
0.8923857275
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| Globularity |
0.2503575351
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| Potential energy (kcal/mol) |
29.59149512
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| angle bend energy |
4.674700366
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| electrostatic energy |
0.6348279399
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| non-bond energy |
13.85948275
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| out-of-plane energy |
0.001502694826
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| solvation energy |
-20.250578
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| bond stretch-bend energy |
0.840137249
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| torsion energy |
2.353735021
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| Van del Waals energy |
13.22465481
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| judged as |
Completely same chiraliry
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