Molecule ID: 137553774

IUPAC Name: (2S)-5-amino-2-[4-(1H-indol-3-yl)butanoylamino]-5-oxopentanoic acid

Description: The molecule is an N(2)-acyl-L-glutamine that has 4-(1H-indol-3-yl)butanoyl as the acyl group. It is a member of indoles, a N(2)-acyl-L-glutamine, a primary carboxamide and a secondary carboxamide. It derives from an indole-3-butyric acid. It is a conjugate acid of a N(2)-[4-(indol-3-yl)butanoyl]-L-glutaminate.

SMILES: N=C(O)CC[C@H](N=C(O)CCCc1c[nH]c2ccccc12)C(=O)O

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

InChI: InChI=1S/C17H21N3O4/c18-15(21)9-8-14(17(23)24)20-16(22)7-3-4-11-10-19-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,19H,3-4,7-9H2,(H2,18,21)(H,20,22)(H,23,24)/t14-/m0/s1

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: 0.9