(2R)-3-phenyl-2-[[2-(3-pyridin-3-ylpropanoylamino)-4-sulfanyl-butanoyl]amino]propanoic acid

Systemtic Name: (2R)-3-phenyl-2-[[2-(3-pyridin-3-ylpropanoylamino)-4-sulfanyl-butanoyl]amino]propanoic acid Openeye Name: (2R)-3-phenyl-2-[[2-[3-(3-pyridyl)propanoylamino]-4-sulfanyl-butanoyl]amino]propanoic acid CAS Name: (2R)-2-[[4-mercapto-1-oxo-2-[[1-oxo-3-(3-pyridinyl)propyl]amino]butyl]amino]-3-phenylpropanoic acid IUPAC Name: (2R)-3-phenyl-2-[[2-(3-pyridin-3-ylpropanoylamino)-4-sulfanylbutanoyl]amino]propanoic acid Traditional Name: (2R)-2-[[4-mercapto-2-[3-(3-pyridyl)propanoylamino]butanoyl]amino]-3-phenyl-propionic acid Formula: C21H25N3O4S MolecularWeight: 415.5059

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CCS)NC(=O)CCC2=CN=CC=C2

Isomeric SMILES

C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)C(CCS)NC(=O)CCC2=CN=CC=C2

InChI

InChI=1S/C21H25N3O4S/c25-19(9-8-16-7-4-11-22-14-16)23-17(10-12-29)20(26)24-18(21(27)28)13-15-5-2-1-3-6-15/h1-7,11,14,17-18,29H,8-10,12-13H2,(H,23,25)(H,24,26)(H,27,28)/t17?,18-/m1/s1