3DMET: B00487

Universal description

 
Entry B00487
Name N-acetyl-L-leucine
Formula C8H15NO3
Weight 173.21
Canonical SMILES CC(C)C[C@H](NC(=O)C)C(=O)O
InChI 1/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
KEGG C02710
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 173.212
LogP(o/w) 0.924
SlogP 0.6218
LogS -1.32573
SMR 4.46955
TPSA (A2) 66.4
Number of rings 0
Number of atoms 27
   Chiral atoms 1
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 26
   Single bonds 24
   Rotatable single bonds 4
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 174
ASA (A2) 374.067
VSA (A2) 209.245
Density 0.995471
Diameter 6
Dipole (debye) 1.47808
Globularity 0.10232
Potential energy (kcal/mol) 4.65176
   angle bend energy 5.0412
   electrostatic energy -25.5213
   non-bond energy -4.03895
   out-of-plane energy 0.39039
   solvation energy -13.1331
   bond stretch-bend energy 0.386148
   torsion energy 0.415319
   Van del Waals energy 21.4823