3DMET: B00750

Universal description

 
Entry B00750
Name 3-Ureidoisobutyrate
Formula C5H10N2O3
Weight 146.069
Canonical SMILES C[C@@H](CNC(=O)N)C(=O)[OH-]
InChI 1/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3,8H,2H2,1H3,(H3,6,7,10)/q-1/t3-/m0/s1
COMPOUND C05100
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 145.138
LogP(o/w) -1.085
SlogP -1.9593
LogS -0.0503
SMR 3.17571
TPSA (A2) 95.25
Number of rings 0
Number of atoms 19
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 2
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 18
   Single bonds 16
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 132.75
ASA (A2) 334.368
VSA (A2) 172.734
Density 1.10091
Diameter 6
Dipole (debye) 0
Globularity 0.0985446
Potential energy (kcal/mol) -57.5716
   angle bend energy 10.8234
   electrostatic energy -84.6219
   non-bond energy -76.8053
   out-of-plane energy 0.235379
   solvation energy -120.704
   bond stretch-bend energy -1.46734
   torsion energy 1.936
   Van del Waals energy 7.8166

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Undefined chiral atoms