3DMET: B01151

Universal description

 
Entry B01151
Name L-Phenylalanine; (S)-alpha-Amino-beta-phenylpropionic acid
Formula C9H11NO2
Weight 165.079
Canonical SMILES *N(*)[C@H]([C@@H](O)[O-])C(*)(*)c1ccccc1
InChI 1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
CASRN® 63-91-2
COMPOUND C00079
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 164.184
LogP(o/w) 0.997
SlogP -0.69373
LogS -0.89967
SMR 4.31284
TPSA (A2) 66.15
Number of rings 1
Number of atoms 22
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 12
Number of bonds 22
   Single bonds 15
   Rotatable single bonds 3
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 164.625
ASA (A2) 363.498
VSA (A2) 196.079
Density 0.978976
Diameter 7
Dipole (debye) 0
Globularity 0.119707
Potential energy (kcal/mol) 44.8916
   angle bend energy 8.78275
   electrostatic energy -16.0675
   non-bond energy 0.347998
   out-of-plane energy 0.0015416
   solvation energy -105.163
   bond stretch-bend energy -0.546468
   torsion energy 2.41644
   Van del Waals energy 16.4155

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry