Molecule ID: 49852318

IUPAC Name: (2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate

Description: The molecule is an amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH. It has a role as a plant metabolite. It is a tautomer of a (S,S,S)-nicotianamine.

SMILES: N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring1][=Branch2][C][C][N][C@@H1][Branch1][=C][C][C][N][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: -6.3