3DMET: B01305

Universal description

 
Entry B01305
Name gamma-L-Glutamyl-L-cysteine; L-gamma-Glutamylcysteine; 5-L-Glutamyl-L-cysteine; gamma-Glutamylcysteine
Formula C8H14N2O5S
Weight 250.062
Canonical SMILES N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O
InChI 1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1
CASRN® 636-58-8
COMPOUND C00669
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 250.275
LogP(o/w) -3.66473
SlogP -1.3223
LogS -0.5183
SMR 5.82657
TPSA (A2) 168.52
Number of rings 0
Number of atoms 30
   Chiral atoms 2
   H-bond acceptor 6
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 16
Number of bonds 29
   Single bonds 26
   Rotatable single bonds 7
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 214.375
ASA (A2) 464.22
VSA (A2) 264.514
Density 1.16746
Diameter 9
Dipole (debye) 0.848395
Globularity 0.0539394
Potential energy (kcal/mol) 17.0085
   angle bend energy 5.45193
   electrostatic energy -9.34505
   non-bond energy 7.43101
   out-of-plane energy 0.0452365
   solvation energy -14.657
   bond stretch-bend energy 0.626748
   torsion energy 1.62449
   Van del Waals energy 16.7761

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry