3-azanyl-3-[2-chloranyl-4-(3-phenylmethoxyphenyl)sulfanyl-phenyl]hexanoic acid

Systemtic Name: 3-azanyl-3-[2-chloranyl-4-(3-phenylmethoxyphenyl)sulfanyl-phenyl]hexanoic acid Openeye Name: 3-amino-3-[4-(3-benzyloxyphenyl)sulfanyl-2-chloro-phenyl]hexanoic acid CAS Name: 3-amino-3-[2-chloro-4-[(3-phenylmethoxyphenyl)thio]phenyl]hexanoic acid IUPAC Name: 3-amino-3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexanoic acid Traditional Name: 3-amino-3-[4-[(3-benzoxyphenyl)thio]-2-chloro-phenyl]hexanoic acid Formula: C25H26ClNO3S MolecularWeight: 455.99684

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CC(=O)O)(C1=C(C=C(C=C1)SC2=CC=CC(=C2)OCC3=CC=CC=C3)Cl)N

Isomeric SMILES

CCCC(CC(=O)O)(C1=C(C=C(C=C1)SC2=CC=CC(=C2)OCC3=CC=CC=C3)Cl)N

InChI

InChI=1S/C25H26ClNO3S/c1-2-13-25(27,16-24(28)29)22-12-11-21(15-23(22)26)31-20-10-6-9-19(14-20)30-17-18-7-4-3-5-8-18/h3-12,14-15H,2,13,16-17,27H2,1H3,(H,28,29)