2-[(phenylmethyl)amino]propanoyl 2-(1,3-benzodioxol-5-ylmethyl)-3-ethanoylsulfanyl-propanoate

Systemtic Name: 2-[(phenylmethyl)amino]propanoyl 2-(1,3-benzodioxol-5-ylmethyl)-3-ethanoylsulfanyl-propanoate Openeye Name: 2-(benzylamino)propanoyl 2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoate CAS Name: 2-[(acetylthio)methyl]-3-(1,3-benzodioxol-5-yl)propanoic acid [1-oxo-2-[(phenylmethyl)amino]propyl] ester IUPAC Name: 2-(benzylamino)propanoyl 2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoate Traditional Name: 2-[(acetylthio)methyl]-3-(1,3-benzodioxol-5-yl)propionic acid 2-(benzylamino)propanoyl ester Formula: C23H25NO6S MolecularWeight: 443.5127

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OC(=O)C(CC1=CC2=C(C=C1)OCO2)CSC(=O)C)NCC3=CC=CC=C3

Isomeric SMILES

CC(C(=O)OC(=O)C(CC1=CC2=C(C=C1)OCO2)CSC(=O)C)NCC3=CC=CC=C3

InChI

InChI=1S/C23H25NO6S/c1-15(24-12-17-6-4-3-5-7-17)22(26)30-23(27)19(13-31-16(2)25)10-18-8-9-20-21(11-18)29-14-28-20/h3-9,11,15,19,24H,10,12-14H2,1-2H3