QM4
Summary
| Name: | (2S,3R)-1-[7-(2-carboxyethyl)phenanthrene-2-carbonyl]piperazine-2,3-dicarboxylic acid |
| Formula: | C24 H22 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 450.441 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R)-1-[7-(2-carboxyethyl)phenanthrene-2-carbonyl]piperazine-2,3-dicarboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R})-1-[7-(3-hydroxy-3-oxopropyl)phenanthren-2-yl]carbonylpiperazine-2,3-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1CCN(C(C1C(O)=O)C(O)=O)C(c4ccc3c2c(cc(CCC(O)=O)cc2)ccc3c4)=O |
| InChI | InChI | 1.03 | InChI=1S/C24H22N2O7/c27-19(28)8-2-13-1-6-17-14(11-13)3-4-15-12-16(5-7-18(15)17)22(29)26-10-9-25-20(23(30)31)21(26)24(32)33/h1,3-7,11-12,20-21,25H,2,8-10H2,(H,27,28)(H,30,31)(H,32,33)/t20-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | HFORHLJMRYUNRV-RTWAWAEBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCc1ccc2c(ccc3cc(ccc23)C(=O)N4CCN[C@H]([C@H]4C(O)=O)C(O)=O)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)CCc1ccc2c(ccc3cc(ccc23)C(=O)N4CCN[CH]([CH]4C(O)=O)C(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(ccc3c2ccc(c3)C(=O)N4CCN[C@H]([C@H]4C(=O)O)C(=O)O)cc1CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(ccc3c2ccc(c3)C(=O)N4CCNC(C4C(=O)O)C(=O)O)cc1CCC(=O)O |
