3DMET: B00693

Universal description

 
Entry B00693
Name 3-(Carboxycarbonylamino)-L-alanine; N3-oxalyl-L-2,3-diaminopropanoate; L-α-amino-β-oxalylaminopropionic acid; β-ODAP
Formula C5H8N2O5
Weight 176.127
Canonical SMILES N[C@@H](CNC(=O)C(=O)O)C(=O)O
InChI 1/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1
KEGG C04209
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 176.128
LogP(o/w) -4.76673
SlogP -2.4009
LogS 0.55385
SMR 3.62567
TPSA (A2) 129.72
Number of rings 0
Number of atoms 20
   Chiral atoms 1
   H-bond acceptor 6
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 19
   Single bonds 16
   Rotatable single bonds 4
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 141
ASA (A2) 348.021
VSA (A2) 181.892
Density 1.24913
Diameter 7
Dipole (debye) 1.22315
Globularity 0.0767017
Potential energy (kcal/mol) 32.7898
   angle bend energy 7.83365
   electrostatic energy 13.0481
   non-bond energy 21.294
   out-of-plane energy 0.0604519
   solvation energy -24.5828
   bond stretch-bend energy 0.238277
   torsion energy 1.7044
   Van del Waals energy 8.24584