4-[methyl-[2-(3,6,8-trisulfopyren-1-yl)oxyethanoyl]amino]butanoic acid

Systemtic Name: 4-[methyl-[2-(3,6,8-trisulfopyren-1-yl)oxyethanoyl]amino]butanoic acid Openeye Name: 4-[methyl-[2-(3,6,8-trisulfopyren-1-yl)oxyacetyl]amino]butanoic acid CAS Name: 4-[methyl-[1-oxo-2-[(3,6,8-trisulfo-1-pyrenyl)oxy]ethyl]amino]butanoic acid IUPAC Name: 4-[methyl-[2-(3,6,8-trisulfopyren-1-yl)oxyacetyl]amino]butanoic acid Traditional Name: 4-[methyl-[2-(3,6,8-trisulfopyren-1-yl)oxyacetyl]amino]butyric acid Formula: C23H21NO13S3 MolecularWeight: 615.60674

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCCC(=O)O)C(=O)COC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CN(CCCC(=O)O)C(=O)COC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C23H21NO13S3/c1-24(8-2-3-21(26)27)20(25)11-37-16-9-17(38(28,29)30)13-6-7-15-19(40(34,35)36)10-18(39(31,32)33)14-5-4-12(16)22(13)23(14)15/h4-7,9-10H,2-3,8,11H2,1H3,(H,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)