Molecule ID: 137553773

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

Description: The molecule is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine.

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

SELFIES: [N][=C][Branch1][C][O-1][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)/p-1/t14-/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 1.5