IBA
Summary
| Name: | 4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLIDIN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC ACID |
| Synonyms: | 1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-HYDROXYMETHYL-PYRROLIDIN-2-ONE |
| Formula: | C18 H27 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 349.425 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CN)CO)NC(CC)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC(CC)Nc1cc(ccc1N2C(=O)CC[C@@]2(CN)CO)C(O)=O |
| SMILES | CACTVS | 3.341 | CCC(CC)Nc1cc(ccc1N2C(=O)CC[C]2(CN)CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC(CC)Nc1cc(ccc1N2C(=O)CC[C@@]2(CN)CO)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CN)CO)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/t18-/m1/s1 |
| InChIKey | InChI | 1.03 | ZEZFFRWWHKSMEB-GOSISDBHSA-N |
