4-[[pentanoyl-[2-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]ethyl]amino]methyl]benzoic acid

Systemtic Name: 4-[[pentanoyl-[2-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]ethyl]amino]methyl]benzoic acid Openeye Name: 4-[[pentanoyl-[2-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]ethyl]amino]methyl]benzoic acid CAS Name: 4-[[2-[[(2S)-2-mercapto-1-oxo-3-phenylpropyl]amino]ethyl-(1-oxopentyl)amino]methyl]benzoic acid IUPAC Name: 4-[[pentanoyl-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]ethyl]amino]methyl]benzoic acid Traditional Name: 4-[[2-[[(2S)-2-mercapto-3-phenyl-propanoyl]amino]ethyl-valeryl-amino]methyl]benzoic acid Formula: C24H30N2O4S MolecularWeight: 442.571

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)N(CCNC(=O)C(CC1=CC=CC=C1)S)CC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CCCCC(=O)N(CCNC(=O)[C@H](CC1=CC=CC=C1)S)CC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C24H30N2O4S/c1-2-3-9-22(27)26(17-19-10-12-20(13-11-19)24(29)30)15-14-25-23(28)21(31)16-18-7-5-4-6-8-18/h4-8,10-13,21,31H,2-3,9,14-17H2,1H3,(H,25,28)(H,29,30)/t21-/m0/s1