3DMET: B00449

Universal description

 
Entry B00449
Name (3R)-β-leucine; (3R)-3-amino-4-methylpentanoic acid; (3R)-3-amino-4-methylvaleric acid
Formula C6H13NO2
Weight 131.173
Canonical SMILES CC(C)[C@@H](N)CC(=O)O
InChI 1/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
KEGG C02486
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 131.175
LogP(o/w) 0.401
SlogP 0.4444
LogS 0.10959
SMR 3.50662
TPSA (A2) 63.32
Number of rings 0
Number of atoms 22
   Chiral atoms 1
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 21
   Single bonds 20
   Rotatable single bonds 3
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 137.625
ASA (A2) 323.677
VSA (A2) 172.738
Density 0.953134
Diameter 5
Dipole (debye) 0.607352
Globularity 0.215005
Potential energy (kcal/mol) -4.08878
   angle bend energy 3.8923
   electrostatic energy -12.6495
   non-bond energy -2.99733
   out-of-plane energy 0.0740203
   solvation energy -11.9099
   bond stretch-bend energy 0.325388
   torsion energy -6.75441
   Van del Waals energy 9.65213