Molecule ID: 36688085

IUPAC Name: (2S)-2-azaniumyl-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanoate

Description: The molecule is zwitterionic form of N(6)-[(indol-3-yl)acetyl]-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N(6)-[(indol-3-yl)acetyl]-L-lysine.

SMILES: N[C@@H](CCCCN=C(O)Cc1c[nH]c2ccccc12)C(=O)O

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

InChI: InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: -0.7