Molecule ID: 46173303

IUPAC Name: (2S)-2-azaniumyl-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate

Description: The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy group to the primary amino group of 7-(3-methylbut-2-enyl)-L-tryptophan. Major species at pH 7.3. It is a tautomer of a 7-(3-methylbut-2-enyl)-L-tryptophan.

SMILES: CC(C)=CCc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12

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

InChI: InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1

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