A1CD7
Summary
| Name: | advantame |
| Synonyms: | methyl N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-alpha-aspartyl-L-phenylalaninate |
| Formula: | C24 H30 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 458.504 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-alpha-aspartyl-L-phenylalaninate |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-4-[[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[3-(4-methoxy-3-oxidanyl-phenyl)propylamino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1cc(ccc1OC)CCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC |
| InChI | InChI | 1.06 | InChI=1S/C24H30N2O7/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)/t18-,19-/m0/s1 |
| InChIKey | InChI | 1.06 | YTKBWWKAVMSYHE-OALUTQOASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NCCCc2ccc(OC)c(O)c2 |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(O)=O)NCCCc2ccc(OC)c(O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1ccc(cc1O)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1ccc(cc1O)CCCNC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)OC |
