Molecule ID: 70678783

IUPAC Name: (2S)-2-(methylazaniumyl)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate

Description: The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-(3-methylbut-2-enyl)-L-abrine. It is a tautomer of a 4-(3-methylbut-2-enyl)-L-abrine.

SMILES: CN[C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(=O)O

SELFIES: [C][N][C@@H1][Branch2][Ring1][Branch2][C][C][=C][NH1][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=C][Ring1][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1

Molecular Properties:
- Polar Surface Area: 72.5 Ų
- LogP: 1.8