HAL
Summary
| Name: | N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE |
| Formula: | C23 H29 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 476.459 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (7R,8S)-8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide |
| OpenEye OEToolkits | 1.5.0 | 5-[[(1S)-1-[hydroxy-[2-oxo-2-(phenethylamino)ethoxy]phosphoryl]-2-phenyl-ethyl]amino]-5-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCCC(=O)NC(P(=O)(O)OCC(=O)NCCc1ccccc1)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc2ccccc2 |
| SMILES | CACTVS | 3.341 | OC(=O)CCCC(=O)N[CH](Cc1ccccc1)[P](O)(=O)OCC(=O)NCCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCNC(=O)CO[P@@](=O)([C@@H](Cc2ccccc2)NC(=O)CCCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCNC(=O)COP(=O)(C(Cc2ccccc2)NC(=O)CCCC(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | DKQZZKSBRCTCQU-QFIPXVFZSA-N |
