3DMET: B00007

Universal description

 
Entry B00007
Name L-Glutamate; L-Glutamic acid; L-Glutaminic acid
Formula C5H9NO4
Weight 147.053
Canonical SMILES N[C@@H](CCC(=O)O)C(=O)O
InChI 1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
CASRN® 56-86-0
COMPOUND C00025
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 147.13
LogP(o/w) -3.36373
SlogP -0.7369
LogS 0.64273
SMR 3.2481
TPSA (A2) 100.62
Number of rings 0
Number of atoms 19
   Chiral atoms 1
   H-bond acceptor 5
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 18
   Single bonds 16
   Rotatable single bonds 4
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 129
ASA (A2) 327.963
VSA (A2) 167.177
Density 1.14054
Diameter 6
Dipole (debye) 1.01704
Globularity 0.0812625
Potential energy (kcal/mol) 9.9969
   angle bend energy 3.93846
   electrostatic energy -5.79471
   non-bond energy 0.859211
   out-of-plane energy 0.000408625
   solvation energy -19.7473
   bond stretch-bend energy 0.584159
   torsion energy -1.68022
   Van del Waals energy 6.65392

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry