3DMET: B00054

Universal description

 
Entry B00054
Name L-Valine; 2-Amino-3-methylbutyric acid
Formula C5H11NO2
Weight 117.079
Canonical SMILES CC(C)[C@H](N)C(=O)O
InChI 1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
CASRN® 72-18-4
COMPOUND C00183
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 117.148
LogP(o/w) -2.08573
SlogP 0.0543
LogS -0.00849
SMR 3.04492
TPSA (A2) 63.32
Number of rings 0
Number of atoms 19
   Chiral atoms 1
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 8
Number of bonds 18
   Single bonds 17
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 122.375
ASA (A2) 298.574
VSA (A2) 153.738
Density 0.957287
Diameter 4
Dipole (debye) 0.71715
Globularity 0.182705
Potential energy (kcal/mol) 22.7495
   angle bend energy 2.92435
   electrostatic energy 7.55268
   non-bond energy 15.9393
   out-of-plane energy 4.89119e-06
   solvation energy -12.7659
   bond stretch-bend energy 0.592949
   torsion energy -3.3735
   Van del Waals energy 8.38659

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry