3DMET: B00147

Universal description

 
Entry B00147
Name N-acetyl-L-glutamate; N-acetyl-L-glutamic acid
Formula C7H11NO5
Weight 189.166
Canonical SMILES CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI 1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
KEGG C00624
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 189.167
LogP(o/w) -0.796
SlogP -0.5595
LogS 0.15416
SMR 4.21103
TPSA (A2) 103.7
Number of rings 0
Number of atoms 24
   Chiral atoms 1
   H-bond acceptor 5
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 13
Number of bonds 23
   Single bonds 20
   Rotatable single bonds 5
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 165.25
ASA (A2) 381.138
VSA (A2) 207.253
Density 1.14473
Diameter 7
Dipole (debye) 1.13881
Globularity 0.179074
Potential energy (kcal/mol) -2.17712
   angle bend energy 6.80367
   electrostatic energy -25.3384
   non-bond energy -16.5763
   out-of-plane energy 0.0214417
   solvation energy -22.4201
   bond stretch-bend energy 0.234353
   torsion energy 6.29984
   Van del Waals energy 8.76215