2-[[4-[(2-azaniumyl-3-sulfanyl-propyl)amino]-2-phenyl-phenyl]carbonylamino]-4-methyl-pentanoate

Systemtic Name: 2-[[4-[(2-azaniumyl-3-sulfanyl-propyl)amino]-2-phenyl-phenyl]carbonylamino]-4-methyl-pentanoate Openeye Name: 2-[[4-[(2-azaniumyl-3-sulfanyl-propyl)amino]-2-phenyl-benzoyl]amino]-4-methyl-pentanoate CAS Name: 2-[[[4-[(2-ammonio-3-mercaptopropyl)amino]-2-phenylphenyl]-oxomethyl]amino]-4-methylpentanoate IUPAC Name: 2-[[4-[(2-azaniumyl-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylpentanoate Traditional Name: 2-[[4-[(2-ammonio-3-mercapto-propyl)amino]-2-phenyl-benzoyl]amino]-4-methyl-valerate Formula: C22H29N3O3S MolecularWeight: 415.54896

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)[O-])NC(=O)C1=C(C=C(C=C1)NCC(CS)[NH3+])C2=CC=CC=C2

Isomeric SMILES

CC(C)CC(C(=O)[O-])NC(=O)C1=C(C=C(C=C1)NCC(CS)[NH3+])C2=CC=CC=C2

InChI

InChI=1S/C22H29N3O3S/c1-14(2)10-20(22(27)28)25-21(26)18-9-8-17(24-12-16(23)13-29)11-19(18)15-6-4-3-5-7-15/h3-9,11,14,16,20,24,29H,10,12-13,23H2,1-2H3,(H,25,26)(H,27,28)