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

Systemtic Name: 3-[2-[[(2S)-octan-2-yl]amino]-5-phenylazanyl-phenyl]sulfanylpropanoic acid Openeye Name: 3-[5-anilino-2-[[(1S)-1-methylheptyl]amino]phenyl]sulfanylpropanoic acid CAS Name: 3-[[5-anilino-2-[[(2S)-octan-2-yl]amino]phenyl]thio]propanoic acid IUPAC Name: 3-[5-anilino-2-[[(2S)-octan-2-yl]amino]phenyl]sulfanylpropanoic acid Traditional Name: 3-[[5-anilino-2-[[(1S)-1-methylheptyl]amino]phenyl]thio]propionic acid Formula: C23H32N2O2S MolecularWeight: 400.57738

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H32N2O2S/c1-3-4-5-7-10-18(2)24-21-14-13-20(25-19-11-8-6-9-12-19)17-22(21)28-16-15-23(26)27/h6,8-9,11-14,17-18,24-25H,3-5,7,10,15-16H2,1-2H3,(H,26,27)/t18-/m0/s1