3DMET: B00007

Universal description

 
Entry B00007
Name L-Glutamate; L-Glutamic acid; L-Glutaminic acid; Glutamate
Formula C5H9NO4
Weight 147.053
Canonical SMILES *N(*)[C@H]([C@@H](O)[O-])C(*)(*)C(*)(*)C(=O)[OH-]
InChI 1/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m0/s1
CASRN® 56-86-0
COMPOUND C00025
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 145.114
LogP(o/w) -0.723
SlogP -3.4063
LogS 1.01151
SMR 2.72234
TPSA (A2) 106.28
Number of rings 0
Number of atoms 17
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 4
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 16
   Single bonds 14
   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 1.09371
Diameter 6
Dipole (debye) 0
Globularity 0.0812766
Potential energy (kcal/mol) 39.4166
   angle bend energy 14.5319
   electrostatic energy -28.1479
   non-bond energy -25.2343
   out-of-plane energy 0.000515853
   solvation energy -265.975
   bond stretch-bend energy -2.08725
   torsion energy 3.01315
   Van del Waals energy 2.91366

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry