Molecule ID: 90658466

IUPAC Name: (2S)-2-[[(3S)-3-azaniumyl-3-carboxylatopropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate

Description: The molecule is a dipeptide zwitterion obtained by transfer of two protons from the carboxy to the amino and guanidino groups of beta-Asp-Arg; major species at pH 7.3. It is a tautomer of a beta-Asp-Arg.

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

SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1

Molecular Properties:
- Polar Surface Area: 203.0 Ų
- LogP: -4.0