[(2S)-2-azanyl-3-(1-benzothiophen-3-yl)propanoyl] 2-(1,3-benzodioxol-5-yl)-3-oxidanyl-heptanoate

Systemtic Name: [(2S)-2-azanyl-3-(1-benzothiophen-3-yl)propanoyl] 2-(1,3-benzodioxol-5-yl)-3-oxidanyl-heptanoate Openeye Name: [(2S)-2-amino-3-(benzothiophen-3-yl)propanoyl] 2-(1,3-benzodioxol-5-yl)-3-hydroxy-heptanoate CAS Name: 2-(1,3-benzodioxol-5-yl)-3-hydroxyheptanoic acid [(2S)-2-amino-3-(1-benzothiophen-3-yl)-1-oxopropyl] ester IUPAC Name: [(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl] 2-(1,3-benzodioxol-5-yl)-3-hydroxyheptanoate Traditional Name: 2-(1,3-benzodioxol-5-yl)-3-hydroxy-enanthic acid [(2S)-2-amino-3-(benzothiophen-3-yl)propanoyl] ester Formula: C25H27NO6S MolecularWeight: 469.54998

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(C1=CC2=C(C=C1)OCO2)C(=O)OC(=O)C(CC3=CSC4=CC=CC=C43)N)O

Isomeric SMILES

CCCCC(C(C1=CC2=C(C=C1)OCO2)C(=O)OC(=O)[C@H](CC3=CSC4=CC=CC=C43)N)O

InChI

InChI=1S/C25H27NO6S/c1-2-3-7-19(27)23(15-9-10-20-21(12-15)31-14-30-20)25(29)32-24(28)18(26)11-16-13-33-22-8-5-4-6-17(16)22/h4-6,8-10,12-13,18-19,23,27H,2-3,7,11,14,26H2,1H3/t18-,19?,23?/m0/s1