2-[[2-(1,3-benzodioxol-4-ylmethyl)-3-ethanoylsulfanyl-propanoyl]-(phenylmethyl)amino]ethanoic acid

Systemtic Name: 2-[[2-(1,3-benzodioxol-4-ylmethyl)-3-ethanoylsulfanyl-propanoyl]-(phenylmethyl)amino]ethanoic acid Openeye Name: 2-[[2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-4-yl)propanoyl]-benzyl-amino]acetic acid CAS Name: 2-[[2-[(acetylthio)methyl]-3-(1,3-benzodioxol-4-yl)-1-oxopropyl]-(phenylmethyl)amino]acetic acid IUPAC Name: 2-[[2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-4-yl)propanoyl]-benzylamino]acetic acid Traditional Name: 2-[[2-[(acetylthio)methyl]-3-(1,3-benzodioxol-4-yl)propanoyl]-benzyl-amino]acetic acid Formula: C22H23NO6S MolecularWeight: 429.48612

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC(CC1=C2C(=CC=C1)OCO2)C(=O)N(CC3=CC=CC=C3)CC(=O)O

Isomeric SMILES

CC(=O)SCC(CC1=C2C(=CC=C1)OCO2)C(=O)N(CC3=CC=CC=C3)CC(=O)O

InChI

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