3DMET: B01148

Universal description

 
Entry B01148
Name L-Methionine; Methionine; L-2-Amino-4methylthiobutyric acid
Formula C5H11NO2S
Weight 149.051
Canonical SMILES CSCC[C@H](N)C(=O)O
InChI 1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
CASRN® 63-68-3
COMPOUND C00073
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 149.214
LogP(o/w) -2.40273
SlogP 0.1514
LogS -0.47139
SMR 3.86112
TPSA (A2) 63.32
Number of rings 0
Number of atoms 20
   Chiral atoms 1
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 19
   Single bonds 18
   Rotatable single bonds 4
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 142.5
ASA (A2) 342.419
VSA (A2) 180.331
Density 1.04712
Diameter 6
Dipole (debye) 1.17384
Globularity 0.0637142
Potential energy (kcal/mol) 22.0787
   angle bend energy 2.66944
   electrostatic energy 5.83576
   non-bond energy 12.2595
   out-of-plane energy 6.90077e-05
   solvation energy -14.9649
   bond stretch-bend energy 0.53124
   torsion energy 0.744459
   Van del Waals energy 6.42372

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry