T05
Summary
| Name: | 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid |
| Formula: | C24 H25 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 499.536 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 4-[(3S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]sulfonyl-2-(3-methylphenoxy)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c2cc(Oc1cc(ccc1)C)c(C(=O)O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4 |
| InChI | InChI | 1.03 | InChI=1S/C24H25N3O7S/c1-15-5-3-7-18(11-15)34-21-12-19(8-9-20(21)23(29)30)35(32,33)26-10-4-6-17(14-26)27-13-16(2)22(28)25-24(27)31/h3,5,7-9,11-13,17H,4,6,10,14H2,1-2H3,(H,29,30)(H,25,28,31)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | HYOKWKXYBOKTDO-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cccc(Oc2cc(ccc2C(O)=O)[S](=O)(=O)N3CCC[C@@H](C3)N4C=C(C)C(=O)NC4=O)c1 |
| SMILES | CACTVS | 3.370 | Cc1cccc(Oc2cc(ccc2C(O)=O)[S](=O)(=O)N3CCC[CH](C3)N4C=C(C)C(=O)NC4=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1)Oc2cc(ccc2C(=O)O)S(=O)(=O)N3CCC[C@@H](C3)N4C=C(C(=O)NC4=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1)Oc2cc(ccc2C(=O)O)S(=O)(=O)N3CCCC(C3)N4C=C(C(=O)NC4=O)C |
