3DMET: B00017

Universal description

 
Entry B00017
Name L-Glutamine; L-2-Aminoglutaramic acid
Formula C5H10N2O3
Weight 146.069
Canonical SMILES *N(*)[C@H]([C@@H](O)[O-])C(*)(*)C(*)(*)C(=O)N
InChI 1/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37,39H,1-4H3,(H,30,38)/q-1/t9-,22-,26-/m0/s1
CASRN® 56-85-9
COMPOUND C00064
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 145.138
LogP(o/w) -1.578
SlogP -2.6709
LogS 0.98924
SMR 3.14108
TPSA (A2) 109.24
Number of rings 0
Number of atoms 19
   Chiral atoms 1
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 2
   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) 133.75
ASA (A2) 334.768
VSA (A2) 172.193
Density 1.04751
Diameter 6
Dipole (debye) 0
Globularity 0.0749501
Potential energy (kcal/mol) 42.0105
   angle bend energy 11.0955
   electrostatic energy -23.4194
   non-bond energy -20.2622
   out-of-plane energy 0.000494948
   solvation energy -113.507
   bond stretch-bend energy -0.613761
   torsion energy 7.16967
   Van del Waals energy 3.15722

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry