| Entry |
B01591 |
| Name |
(2S)-2-Isopropylmalate; 2-Isopropylmalate; 2-Isopropylmalic acid; 3-Carboxy-3-hydroxy-4-methylpentanoate; 3-Carboxy-3-hydroxy-isocaproate; 3-Carboxy-3-hydroxyisocaproate; 2-Hydroxy-2-isopropylbutanedioate; 3-Hydroxy-4-methyl-3-carboxypentanoate |
| Formula |
C7H12O5 |
| Weight |
176.068 |
| Canonical SMILES |
C[C@H](CCC(=O)NCCS(=O)(=O)[OH-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
| InChI |
1/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28,30H,4-16H2,1-3H3,(H,27,29)/q-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 |
| COMPOUND |
C02504 |
|
| Formal charge |
-1
|
| Weight |
482.706
|
| LogP(o/w) |
4.36
|
| SlogP |
4.0839
|
| LogS |
-8.50421
|
| SMR |
12.7196
|
| TPSA (A2) |
100.54
|
| Number of rings |
4
|
| Number of atoms |
77
|
| Chiral atoms |
9
|
| H-bond acceptor |
2
|
| H-bond donor |
2
|
| Acidic atoms |
3
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
33
|
| Number of bonds |
80
|
| Single bonds |
79
|
| Rotatable single bonds |
7
|
| Double bonds |
1
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
486
|
| ASA (A2) |
773.04
|
| VSA (A2) |
523.155
|
| Density |
0.995296
|
| Diameter |
18
|
| Dipole (debye) |
0
|
| Globularity |
0.0489507
|
| Potential energy (kcal/mol) |
51.363
|
| angle bend energy |
37.6265
|
| electrostatic energy |
-64.2902
|
| non-bond energy |
-21.7348
|
| out-of-plane energy |
0.0248245
|
| solvation energy |
-119.234
|
| bond stretch-bend energy |
-0.54136
|
| torsion energy |
11.0843
|
| Van del Waals energy |
42.5554
|
|
