3DMET: B00147

Universal description

 
Entry B00147
Name N-Acetyl-L-glutamate; N-Acetyl-L-glutamic acid
Formula C7H11NO5
Weight 189.064
Canonical SMILES *C(*)([C@H](NC(=O)C)C(=O)[OH-])C(*)(*)C(=O)[OH-]
InChI 1/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,18,20H,3-6H2,1-2H3/b9-7+,14-12-
CASRN® 1188-37-0
COMPOUND C00624
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 187.151
LogP(o/w) -0.554
SlogP -3.2289
LogS 0.52294
SMR 3.68527
TPSA (A2) 109.36
Number of rings 0
Number of atoms 22
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 4
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 13
Number of bonds 21
   Single bonds 18
   Rotatable single bonds 5
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 165.5
ASA (A2) 383.35
VSA (A2) 206.307
Density 1.11866
Diameter 7
Dipole (debye) 0
Globularity 0.085903
Potential energy (kcal/mol) 33.3376
   angle bend energy 14.9311
   electrostatic energy -27.6346
   non-bond energy -20.3383
   out-of-plane energy 0.0516601
   solvation energy -292.79
   bond stretch-bend energy -3.01223
   torsion energy 6.21386
   Van del Waals energy 7.2963

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry