3-(1,3-benzodioxol-5-yl)-3-[[6-(methoxycarbonylamino)-1-phenylsulfanyl-hexan-2-yl]carbamoylamino]propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[[6-(methoxycarbonylamino)-1-phenylsulfanyl-hexan-2-yl]carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[5-(methoxycarbonylamino)-1-(phenylsulfanylmethyl)pentyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[6-(methoxycarbonylamino)-1-(phenylthio)hexan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[[6-(methoxycarbonylamino)-1-phenylsulfanylhexan-2-yl]carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[5-(carbomethoxyamino)-1-[(phenylthio)methyl]pentyl]carbamoylamino]propionic acid Formula: C25H31N3O7S MolecularWeight: 517.59454

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)NCCCCC(CSC1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

COC(=O)NCCCCC(CSC1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C25H31N3O7S/c1-33-25(32)26-12-6-5-7-18(15-36-19-8-3-2-4-9-19)27-24(31)28-20(14-23(29)30)17-10-11-21-22(13-17)35-16-34-21/h2-4,8-11,13,18,20H,5-7,12,14-16H2,1H3,(H,26,32)(H,29,30)(H2,27,28,31)