Molecule ID: 49859644

IUPAC Name: (2S)-2-azaniumyl-6-[[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]azaniumyl]hexanoate

Description: The molecule is an amino-acid cation comprising psicosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of a psicosyllysine.

SMILES: [NH3+][C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O

SELFIES: [NH3+1][C@@H1][Branch2][Ring1][=Branch2][C][C][C][C][N][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1

Molecular Properties:
- Polar Surface Area: 182.0 Ų
- LogP: -4.9