3-[5-[[(2S)-4-methylpentan-2-yl]amino]-2-phenylazanyl-phenyl]sulfanylpropanoic acid

Systemtic Name: 3-[5-[[(2S)-4-methylpentan-2-yl]amino]-2-phenylazanyl-phenyl]sulfanylpropanoic acid Openeye Name: 3-[2-anilino-5-[[(1S)-1,3-dimethylbutyl]amino]phenyl]sulfanylpropanoic acid CAS Name: 3-[[2-anilino-5-[[(2S)-4-methylpentan-2-yl]amino]phenyl]thio]propanoic acid IUPAC Name: 3-[2-anilino-5-[[(2S)-4-methylpentan-2-yl]amino]phenyl]sulfanylpropanoic acid Traditional Name: 3-[[2-anilino-5-[[(1S)-1,3-dimethylbutyl]amino]phenyl]thio]propionic acid Formula: C21H28N2O2S MolecularWeight: 372.52422

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C)NC1=CC(=C(C=C1)NC2=CC=CC=C2)SCCC(=O)O

Isomeric SMILES

C[C@@H](CC(C)C)NC1=CC(=C(C=C1)NC2=CC=CC=C2)SCCC(=O)O

InChI

InChI=1S/C21H28N2O2S/c1-15(2)13-16(3)22-18-9-10-19(23-17-7-5-4-6-8-17)20(14-18)26-12-11-21(24)25/h4-10,14-16,22-23H,11-13H2,1-3H3,(H,24,25)/t16-/m0/s1