3DMET: B00227

Universal description

 
Entry B00227
Name N-Acetyl-L-aspartate
Formula C6H9NO5
Weight 175.048
Canonical SMILES *C(*)([C@H](NC(=O)C)C(=O)[OH-])C(=O)[OH-]
InChI 1/C10H16N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9-11,13H,2-3,6H2,1H3/p+1/t9-,10?/m1/s1
COMPOUND C01042
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 173.124
LogP(o/w) -0.996
SlogP -3.619
LogS 0.12337
SMR 3.22357
TPSA (A2) 109.36
Number of rings 0
Number of atoms 19
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 4
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 18
   Single bonds 15
   Rotatable single bonds 4
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 147.625
ASA (A2) 354.539
VSA (A2) 186.588
Density 1.17274
Diameter 6
Dipole (debye) 0
Globularity 0.110724
Potential energy (kcal/mol) 23.9398
   angle bend energy 14.1246
   electrostatic energy -25.2595
   non-bond energy -17.0283
   out-of-plane energy 0.056243
   solvation energy -312.242
   bond stretch-bend energy -2.58182
   torsion energy 5.90656
   Van del Waals energy 8.23118

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry