Molecule ID: 9900065

IUPAC Name: (2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid

Description: The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-isoleucine. It derives from a L-histidine and a L-isoleucine.

SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N)Cc1cnc[nH]1)C(=O)O

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

InChI: InChI=1S/C12H20N4O3/c1-3-7(2)10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: -2.8