3DMET: B01159

Universal description

 
Entry B01159
Name L-Cysteine; L-2-Amino-3-mercaptopropionic acid
Formula C3H7NO2S
Weight 121.02
Canonical SMILES *[NH+](*)[C@H](C(=O)[OH-])C(*)(*)S
InChI 1/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1
CASRN® 52-90-4
COMPOUND C00097
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 121.16
LogP(o/w) -0.428
SlogP -2.7234
LogS 0.8486
SMR 2.55371
TPSA (A2) 106.57
Number of rings 0
Number of atoms 14
   Chiral atoms 1
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 13
   Single bonds 12
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 103.625
ASA (A2) 275.764
VSA (A2) 135.018
Density 1.13034
Diameter 4
Dipole (debye) 0
Globularity 0.10544
Potential energy (kcal/mol) 37.2089
   angle bend energy 7.50086
   electrostatic energy -68.7855
   non-bond energy -64.7273
   out-of-plane energy 0.000939708
   solvation energy -75.6498
   bond stretch-bend energy -1.30721
   torsion energy 1.86337
   Van del Waals energy 4.0582

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry