Molecule ID: 135956783

IUPAC Name: 2-[[2-[[(2S)-2-acetamido-3-(4-hydroxy-3-phenyldiazenylphenyl)propanoyl]amino]acetyl]amino]acetic acid

Description: The molecule is a tripeptide consisting of AcTyrGlyGly with a phenyldiazenyl substituent 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=Nc2ccccc2)c1)C(O)=NCC(O)=NCC(=O)O

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

InChI: InChI=1S/C21H23N5O6/c1-13(27)24-17(21(32)23-11-19(29)22-12-20(30)31)10-14-7-8-18(28)16(9-14)26-25-15-5-3-2-4-6-15/h2-9,17,28H,10-12H2,1H3,(H,22,29)(H,23,32)(H,24,27)(H,30,31)/t17-/m0/s1

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