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

Systemtic Name: 3-[2-[[(2S)-4-methylpentan-2-yl]amino]-5-phenylazanyl-phenyl]sulfanylpropanoate Openeye Name: 3-[5-anilino-2-[[(1S)-1,3-dimethylbutyl]amino]phenyl]sulfanylpropanoate CAS Name: 3-[[5-anilino-2-[[(2S)-4-methylpentan-2-yl]amino]phenyl]thio]propanoate IUPAC Name: 3-[5-anilino-2-[[(2S)-4-methylpentan-2-yl]amino]phenyl]sulfanylpropanoate Traditional Name: 3-[[5-anilino-2-[[(1S)-1,3-dimethylbutyl]amino]phenyl]thio]propionate Formula: C21H27N2O2S- MolecularWeight: 371.51628

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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