3DMET: B00472

Universal description

 
Entry B00472
Name 3-ureidopropionate; 3-ureidopropanoate; β-ureidopropionic acid; N-carbamoyl-β-alanine
Formula C4H8N2O3
Weight 132.118
Canonical SMILES NC(=O)NCCC(=O)O
InChI 1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
KEGG C02642
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 132.119
LogP(o/w) -1.576
SlogP -0.8706
LogS 0.41192
SMR 2.98389
TPSA (A2) 92.42
Number of rings 0
Number of atoms 17
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 16
   Single bonds 14
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 115.25
ASA (A2) 305.459
VSA (A2) 150.763
Density 1.14637
Diameter 6
Dipole (debye) 0.754362
Globularity 0.0309036
Potential energy (kcal/mol) -45.4679
   angle bend energy 3.62144
   electrostatic energy -55.2851
   non-bond energy -50.1194
   out-of-plane energy 5.23474e-05
   solvation energy -22.157
   bond stretch-bend energy 0.166845
   torsion energy 0.547852
   Van del Waals energy 5.16569