UR2
Summary
| Name: | 4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY-BENZYL)-UREIDO]-4-[(3-CYCLOHEXYL-PROPYL)-METHYL-CARBAMOYL]BUTYRIC ACID |
| Formula: | C25 H38 N3 O10 P |
| Formal charge: | 0 |
| Formula weight: | 571.557 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~2~-{(carboxymethyl)[4-(phosphonooxy)benzyl]carbamoyl}-N-(3-cyclohexylpropyl)-N-methyl-L-alpha-glutamine |
| OpenEye OEToolkits | 1.5.0 | (4S)-4-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-5-(3-cyclohexylpropyl-methyl-amino)-5-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)Oc1ccc(cc1)CN(C(=O)NC(C(=O)N(CCCC2CCCCC2)C)CCC(=O)O)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(CCCC1CCCCC1)C(=O)[C@H](CCC(O)=O)NC(=O)N(CC(O)=O)Cc2ccc(O[P](O)(O)=O)cc2 |
| SMILES | CACTVS | 3.341 | CN(CCCC1CCCCC1)C(=O)[CH](CCC(O)=O)NC(=O)N(CC(O)=O)Cc2ccc(O[P](O)(O)=O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)O)NC(=O)N(Cc2ccc(cc2)OP(=O)(O)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(CCCC1CCCCC1)C(=O)C(CCC(=O)O)NC(=O)N(Cc2ccc(cc2)OP(=O)(O)O)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C25H38N3O10P/c1-27(15-5-8-18-6-3-2-4-7-18)24(33)21(13-14-22(29)30)26-25(34)28(17-23(31)32)16-19-9-11-20(12-10-19)38-39(35,36)37/h9-12,18,21H,2-8,13-17H2,1H3,(H,26,34)(H,29,30)(H,31,32)(H2,35,36,37)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | JSBQUMXQEBZYPW-NRFANRHFSA-N |
