Molecule ID: 135956785

IUPAC Name: [4-[[5-[(2S)-2-acetamido-3-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-oxopropyl]-2-hydroxyphenyl]diazenyl]phenyl]-trimethylazanium

Description: The molecule is a tripeptide consisting of AcTyrGlyGly with a (4-trimethylammoniophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.

SMILES: CC(O)=N[C@@H](Cc1ccc(O)c(N=Nc2ccc([N+](C)(C)C)cc2)c1)C(O)=NCC(O)=NCC(=O)O

SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C24H30N6O6/c1-15(31)27-20(24(36)26-13-22(33)25-14-23(34)35)12-16-5-10-21(32)19(11-16)29-28-17-6-8-18(9-7-17)30(2,3)4/h5-11,20H,12-14H2,1-4H3,(H4-,25,26,27,28,31,32,33,34,35,36)/p+1/t20-/m0/s1

Molecular Properties:
- Polar Surface Area: 170.0 Ų
- LogP: 1.2