3DMET: B00750

Universal description

 
Entry B00750
Name 3-ureidoisobutyrate
Formula C5H10N2O3
Weight 146.144
Canonical SMILES C[C@H](CNC(=O)N)C(=O)O
InChI 1/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/t3-/m1/s1
KEGG C05100
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 146.146
LogP(o/w) -1.206
SlogP -0.6246
LogS 0.21015
SMR 3.43859
TPSA (A2) 92.42
Number of rings 0
Number of atoms 20
   Chiral atoms 1
   H-bond acceptor 3
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 19
   Single bonds 17
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 134.25
ASA (A2) 329.921
VSA (A2) 169.734
Density 1.08861
Diameter 6
Dipole (debye) 0.944889
Globularity 0.0962989
Potential energy (kcal/mol) -41.7589
   angle bend energy 5.23235
   electrostatic energy -57.1826
   non-bond energy -49.3337
   out-of-plane energy 0.000732613
   solvation energy -19.229
   bond stretch-bend energy 0.0599821
   torsion energy 1.58705
   Van del Waals energy 7.84892