Molecule ID: 86289883

IUPAC Name: (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(3-aminopropanoylamino)hexanoic acid

Description: The molecule is a dipeptide that is beta-alanyl-L-lysine in which the amino group at position 6 of the lysine has been acylated by formal condensation with (7-amino-4-methylcoumarin-3-yl)acetic acid. Being fluorescent, it can be used as a reporter molecule for studying the oligopeptide transport system in brain cell cultures. It has a role as a fluorescent probe. It is a dipeptide and a member of 7-aminocoumarins.

SMILES: Cc1c(CC(O)=NCCCC[C@H](N=C(O)CCN)C(=O)O)c(=O)oc2cc(N)ccc12

SELFIES: [C][C][=C][Branch2][Ring1][O][C][C][Branch1][C][O][=N][C][C][C][C][C@H1][Branch1][=Branch2][N][=C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring2][Ring1][=C][Ring1][#Branch1]

InChI: InChI=1S/C21H28N4O6/c1-12-14-6-5-13(23)10-17(14)31-21(30)15(12)11-19(27)24-9-3-2-4-16(20(28)29)25-18(26)7-8-22/h5-6,10,16H,2-4,7-9,11,22-23H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t16-/m0/s1

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: -2.9