3DMET: B00472

Universal description

 
Entry B00472
Name 3-Ureidopropionate; 3-Ureidopropanoate; beta-Ureidopropionic acid; N-Carbamoyl-beta-alanine
Formula C4H8N2O3
Weight 132.053
Canonical SMILES NC(=O)NCCC(=O)[OH-]
InChI 1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h7H,1-2H2,(H3,5,6,9)/q-1
CASRN® 462-88-4
COMPOUND C02642
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 131.111
LogP(o/w) -1.455
SlogP -2.2053
LogS 0.15147
SMR 2.72101
TPSA (A2) 95.25
Number of rings 0
Number of atoms 16
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 2
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 15
   Single bonds 13
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 116.75
ASA (A2) 308.018
VSA (A2) 150.978
Density 1.13164
Diameter 6
Dipole (debye) 0
Globularity 0.0288216
Potential energy (kcal/mol) -63.4774
   angle bend energy 9.85355
   electrostatic energy -84.543
   non-bond energy -78.8148
   out-of-plane energy 0
   solvation energy -120.231
   bond stretch-bend energy -1.68405
   torsion energy 0.269915
   Van del Waals energy 5.72813

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry