3DMET: B00115

Universal description

 
Entry B00115
Name N-Carbamoyl-L-aspartate
Formula C5H8N2O5
Weight 176.043
Canonical SMILES *C(*)([C@H](NC(=O)N)C(=O)[OH-])C(=O)[OH-]
InChI 1/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,21H,2-5,8,11-19H2,1H3/q-1/b7-6-,10-9-
COMPOUND C00438
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 174.112
LogP(o/w) -1.708
SlogP -4.0868
LogS 0.18352
SMR 3.11381
TPSA (A2) 135.38
Number of rings 0
Number of atoms 18
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 2
   Acidic atoms 4
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 17
   Single bonds 14
   Rotatable single bonds 4
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 140.625
ASA (A2) 343.905
VSA (A2) 180.006
Density 1.23814
Diameter 6
Dipole (debye) 0
Globularity 0.120587
Potential energy (kcal/mol) -4.55434
   angle bend energy 15.1365
   electrostatic energy -55.7287
   non-bond energy -48.0649
   out-of-plane energy 0.0781576
   solvation energy -319.826
   bond stretch-bend energy -3.03701
   torsion energy 7.57442
   Van del Waals energy 7.66384

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry