(2S)-2-[2-(7-oxidanyl-2-oxidanylidene-chromen-4-yl)ethanoylamino]-3-(phenylmethylsulfanyl)propanoate

Systemtic Name: (2S)-2-[2-(7-oxidanyl-2-oxidanylidene-chromen-4-yl)ethanoylamino]-3-(phenylmethylsulfanyl)propanoate Openeye Name: (2S)-3-benzylsulfanyl-2-[[2-(7-hydroxy-2-oxo-chromen-4-yl)acetyl]amino]propanoate CAS Name: (2S)-2-[[2-(7-hydroxy-2-oxo-1-benzopyran-4-yl)-1-oxoethyl]amino]-3-(phenylmethylthio)propanoate IUPAC Name: (2S)-3-benzylsulfanyl-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate Traditional Name: (2S)-3-(benzylthio)-2-[[2-(7-hydroxy-2-keto-chromen-4-yl)acetyl]amino]propionate Formula: C21H18NO6S- MolecularWeight: 412.43572

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSCC(C(=O)[O-])NC(=O)CC2=CC(=O)OC3=C2C=CC(=C3)O

Isomeric SMILES

C1=CC=C(C=C1)CSC[C@H](C(=O)[O-])NC(=O)CC2=CC(=O)OC3=C2C=CC(=C3)O

InChI

InChI=1S/C21H19NO6S/c23-15-6-7-16-14(9-20(25)28-18(16)10-15)8-19(24)22-17(21(26)27)12-29-11-13-4-2-1-3-5-13/h1-7,9-10,17,23H,8,11-12H2,(H,22,24)(H,26,27)/p-1/t17-/m1/s1