(2S)-2-[2-[(4-phenyldiazenylphenyl)carbonylamino]ethanoylamino]propanoic acid hydrate

Systemtic Name: (2S)-2-[2-[(4-phenyldiazenylphenyl)carbonylamino]ethanoylamino]propanoic acid hydrate Openeye Name: (2S)-2-[[2-[(4-phenylazobenzoyl)amino]acetyl]amino]propanoic acid hydrate CAS Name: (2S)-2-[[1-oxo-2-[[oxo-(4-phenyldiazenylphenyl)methyl]amino]ethyl]amino]propanoic acid hydrate IUPAC Name: (2S)-2-[[2-[(4-phenyldiazenylbenzoyl)amino]acetyl]amino]propanoic acid hydrate Traditional Name: (2S)-2-[[2-[(4-phenylazobenzoyl)amino]acetyl]amino]propionic acid hydrate Formula: C36H38N8O9 MolecularWeight: 726.73512

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)NC(=O)CNC(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2.CC(C(=O)O)NC(=O)CNC(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2.O

Isomeric SMILES

C[C@@H](C(=O)O)NC(=O)CNC(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2.C[C@@H](C(=O)O)NC(=O)CNC(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2.O

InChI

InChI=1S/2C18H18N4O4.H2O/c2*1-12(18(25)26)20-16(23)11-19-17(24)13-7-9-15(10-8-13)22-21-14-5-3-2-4-6-14;/h2*2-10,12H,11H2,1H3,(H,19,24)(H,20,23)(H,25,26);1H2/t2*12-;/m00./s1