3DMET: B00693

Universal description

 
Entry B00693
Name N3-Oxalyl-L-2,3-diaminopropanoate; L-alpha-Amino-beta-oxalylaminopropionic acid
Formula C5H8N2O5
Weight 176.043
Canonical SMILES *[NH+](*)[C@@H](CNC(=O)C(=O)[OH-])C(=O)[OH-]
InChI 1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
CASRN® 5302-45-4
COMPOUND C04209
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 175.12
LogP(o/w) -2.126
SlogP -5.7871
LogS 0.05734
SMR 2.96998
TPSA (A2) 137
Number of rings 0
Number of atoms 19
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 4
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 18
   Single bonds 15
   Rotatable single bonds 4
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 140.5
ASA (A2) 354.164
VSA (A2) 184.189
Density 1.23925
Diameter 7
Dipole (debye) 0
Globularity 0.0523777
Potential energy (kcal/mol) 9.29564
   angle bend energy 15.1397
   electrostatic energy -38.3464
   non-bond energy -29.4331
   out-of-plane energy 0.0284183
   solvation energy -231.105
   bond stretch-bend energy -1.94607
   torsion energy -0.396465
   Van del Waals energy 8.91327

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry