Molecule ID: 49791983

IUPAC Name: (2R)-2-[[(1S)-1-carboxylato-4-(diaminomethylideneazaniumyl)butyl]azaniumyl]pentanedioate

Description: The molecule is conjugate base of D-nopaline in which the three carboxy groups are anionic and the secondary amino and guanidino groups are cationic; major species at pH 7.3. It is a conjugate base of a D-nopaline.

SMILES: N=C(N)NCCC[C@H](N[C@H](CCC(=O)[O-])C(=O)O)C(=O)O

SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][P][N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1

Molecular Properties:
- Polar Surface Area: 203.0 Ų
- LogP: -2.3