Description
IUPAC Name: (3S)-3-[3-(3-hydroxy-4-methoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydrate
InChI: InChI=1S/C24H30N2O7.H2O/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16;/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29);1H2/t18-,19-;/m0./s1
InChIKey: NQQIEOGMDRFTDZ-HLRBRJAUSA-N
Canonical SMILES: COC1=C(C=C(C=C1)CCCNC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)OC)O.O
Isomeric SMILES: COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O.O
Synonyms: Advantame; 714229-20-6; UNII-3ZA6810AWX; 3ZA6810AWX; L-Phenylalanine, N-(3-(3-hydroxy-4-methoxyphenyl)propyl)-l-alpha-aspartyl-, 2-methyl ester, hydrate (1:1); L-Phenylalanine, N-(3-(3-hydroxy-4-methoxyphenyl)propyl)-l-alpha-aspartyl-, 2-methyl ester, monohydrate; Phenylalanine, N-(3-(3-hydroxy-4-methoxyphenyl)propyl)-alpha-aspartyl-, 2-methyl ester, monohydrate; advantame hydrate; …
Botanical Source: