3DMET: B00054

Universal description

 
Entry B00054
Name L-Valine; 2-Amino-3-methylbutyric acid
Formula C5H11NO2
Weight 117.079
Canonical SMILES *[NH+](*)[C@@H](C(C)C)C(=O)[OH-]
InChI 1/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21,25,27H,4-5,7,18H2,1-3H3,(H,19,23,24)/q-2/p+1/t9-,10-,11+,12+,13+,17-/m0/s1
CASRN® 72-18-4
COMPOUND C00183
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 117.148
LogP(o/w) 0.434
SlogP -1.9972
LogS -0.24455
SMR 2.65211
TPSA (A2) 67.77
Number of rings 0
Number of atoms 19
   Chiral atoms 1
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 1
   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) 122.25
ASA (A2) 298.3
VSA (A2) 153.738
Density 0.941791
Diameter 4
Dipole (debye) 0
Globularity 0.182681
Potential energy (kcal/mol) -14.1081
   angle bend energy 7.3588
   electrostatic energy -50.144
   non-bond energy -42.665
   out-of-plane energy 6.1747e-06
   solvation energy -76.6999
   bond stretch-bend energy -1.08086
   torsion energy 0.877977
   Van del Waals energy 7.47898

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry