3DMET: B00115

Universal description

 
Entry B00115
Name N-carbamoyl-L-aspartate
Formula C5H8N2O5
Weight 176.127
Canonical SMILES NC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI 1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1
KEGG C00438
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 176.128
LogP(o/w) -1.95
SlogP -1.4174
LogS 0.41608
SMR 3.63957
TPSA (A2) 129.72
Number of rings 0
Number of atoms 20
   Chiral atoms 1
   H-bond acceptor 5
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 19
   Single bonds 16
   Rotatable single bonds 4
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 139.5
ASA (A2) 333.732
VSA (A2) 173.286
Density 1.26257
Diameter 6
Dipole (debye) 1.44646
Globularity 0.175687
Potential energy (kcal/mol) -43.0671
   angle bend energy 7.13026
   electrostatic energy -68.9361
   non-bond energy -57.7729
   out-of-plane energy 0.0793249
   solvation energy -23.239
   bond stretch-bend energy 0.11553
   torsion energy 6.34729
   Van del Waals energy 11.1632