Molecule ID: 25200966

IUPAC Name: (2S)-2-azaniumyl-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-tryptophan; major species at pH 7.3. It is a tautomer of a 4-(3-methylbut-2-enyl)-L-tryptophan.

SMILES: CC(C)=CCc1cccc2[nH]cc(C[C@H](N)C(=O)O)c12

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

InChI: InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 83.6 Ų
- LogP: 1.3