3DMET: B00369

Universal description

 
Entry B00369
Name L-norleucine; L-aminohexanoic acid; L-aminohexanoate; L-2-aminohexanoic acid; L-2-aminohexanoate; (S)-2-aminohexanoic acid
Formula C6H13NO2
Weight 131.173
Canonical SMILES CCCC[C@H](N)C(=O)O
InChI 1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
KEGG C01933
 

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) -1.55973
SlogP 0.5885
LogS -0.83716
SMR 3.51362
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 4
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 137.875
ASA (A2) 336.517
VSA (A2) 176.066
Density 0.951405
Diameter 6
Dipole (debye) 0.398289
Globularity 0.0746549
Potential energy (kcal/mol) 7.4533
   angle bend energy 3.11535
   electrostatic energy 2.63351
   non-bond energy 12.2311
   out-of-plane energy 0.0452839
   solvation energy -10.4469
   bond stretch-bend energy 0.344341
   torsion energy -9.55827
   Van del Waals energy 9.59764