3DMET: B00227

Universal description

 
Entry B00227
Name N-acetyl-L-aspartate; N-acetyl-L-aspartic acid
Formula C6H9NO5
Weight 175.139
Canonical SMILES CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI 1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
KEGG C01042
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 175.14
LogP(o/w) -1.238
SlogP -0.9496
LogS 0.35593
SMR 3.74933
TPSA (A2) 103.7
Number of rings 0
Number of atoms 21
   Chiral atoms 1
   H-bond acceptor 5
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 20
   Single bonds 17
   Rotatable single bonds 4
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 144.5
ASA (A2) 340.708
VSA (A2) 184.518
Density 1.21204
Diameter 6
Dipole (debye) 0.68257
Globularity 0.221827
Potential energy (kcal/mol) -8.22302
   angle bend energy 6.72545
   electrostatic energy -28.3114
   non-bond energy -16.9208
   out-of-plane energy 0.0497008
   solvation energy -27.6393
   bond stretch-bend energy 0.362841
   torsion energy 0.322981
   Van del Waals energy 11.3906