3DMET: B01148

Universal description

 
Entry B01148
Name L-Methionine; Methionine; L-2-Amino-4methylthiobutyric acid
Formula C5H11NO2S
Weight 149.051
Canonical SMILES *[NH+](*)[C@H](C(=O)[OH-])C(*)(*)C(*)(*)SC(*)(*)*
InChI 1/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1
CASRN® 63-68-3
COMPOUND C00073
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 149.214
LogP(o/w) 0.117
SlogP -1.9001
LogS 3.27104
SMR 3.46831
TPSA (A2) 67.77
Number of rings 0
Number of atoms 20
   Chiral atoms 1
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 1
   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) 142.625
ASA (A2) 342.633
VSA (A2) 180.334
Density 0.982654
Diameter 6
Dipole (debye) 0
Globularity 0.0637341
Potential energy (kcal/mol) 5.71209
   angle bend energy 8.40947
   electrostatic energy -66.2417
   non-bond energy -64.9944
   out-of-plane energy 0.000473239
   solvation energy -78.9564
   bond stretch-bend energy -1.62589
   torsion energy 2.20747
   Van del Waals energy 1.24729

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry