2-[[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-ethanoylsulfanyl-2-oxidanylidene-1-phenyl-butyl]amino]ethanoic acid

Systemtic Name: 2-[[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-ethanoylsulfanyl-2-oxidanylidene-1-phenyl-butyl]amino]ethanoic acid Openeye Name: 2-[[(3S)-3-(acetylsulfanylmethyl)-4-(1,3-benzodioxol-5-yl)-2-oxo-1-phenyl-butyl]amino]acetic acid CAS Name: 2-[[(3S)-3-[(acetylthio)methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-1-phenylbutyl]amino]acetic acid IUPAC Name: 2-[[(3S)-3-(acetylsulfanylmethyl)-4-(1,3-benzodioxol-5-yl)-2-oxo-1-phenylbutyl]amino]acetic acid Traditional Name: 2-[[(3S)-3-[(acetylthio)methyl]-4-(1,3-benzodioxol-5-yl)-2-keto-1-phenyl-butyl]amino]acetic acid Formula: C22H23NO6S MolecularWeight: 429.48612

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC(CC1=CC2=C(C=C1)OCO2)C(=O)C(C3=CC=CC=C3)NCC(=O)O

Isomeric SMILES

CC(=O)SC[C@@H](CC1=CC2=C(C=C1)OCO2)C(=O)C(C3=CC=CC=C3)NCC(=O)O

InChI

InChI=1S/C22H23NO6S/c1-14(24)30-12-17(9-15-7-8-18-19(10-15)29-13-28-18)22(27)21(23-11-20(25)26)16-5-3-2-4-6-16/h2-8,10,17,21,23H,9,11-13H2,1H3,(H,25,26)/t17-,21?/m1/s1