3DMET: B00487

Universal description

 
Entry B00487
Name N-Acetyl-L-leucine
Formula C8H15NO3
Weight 173.105
Canonical SMILES *C(*)(C(C)C)[C@H](NC(=O)C)C(=O)[OH-]
InChI 1/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21-22H,2,7-8,13-18H2,1H3/q-1/b5-3-,6-4-,11-9-,12-10-/t19-/m1/s1
CASRN® 1188-21-2
COMPOUND C02710
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 172.204
LogP(o/w) 1.045
SlogP -0.7129
LogS -0.35794
SMR 4.20667
TPSA (A2) 69.23
Number of rings 0
Number of atoms 26
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 25
   Single bonds 23
   Rotatable single bonds 4
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 175.375
ASA (A2) 390.372
VSA (A2) 216.422
Density 0.976182
Diameter 6
Dipole (debye) 0
Globularity 0.104722
Potential energy (kcal/mol) 21.5379
   angle bend energy 10.6172
   electrostatic energy -18.4497
   non-bond energy -9.12148
   out-of-plane energy 0.0686588
   solvation energy -117.93
   bond stretch-bend energy -1.79557
   torsion energy 1.36758
   Van del Waals energy 9.32822

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry