2F9
Summary
| Name: | N-(4-fluorobenzoyl)-L-valyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine |
| Formula: | C20 H27 F N3 O11 P |
| Formal charge: | 0 |
| Formula weight: | 535.414 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-fluorobenzoyl)-L-valyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)carbonylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]amino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1ccc(F)cc1)NC(C(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H27FN3O11P/c1-10(2)16(23-17(27)11-3-5-12(21)6-4-11)18(28)22-14(20(31)32)9-35-36(33,34)24-13(19(29)30)7-8-15(25)26/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)(H,29,30)(H,31,32)(H2,24,33,34)/t13-,14-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | OEWFGJXRSPYZTR-DZKIICNBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)c1ccc(F)cc1)C(=O)N[CH](CO[P](O)(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)[C@@H](C(=O)N[C@@H](COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)NC(=O)c1ccc(cc1)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)C(C(=O)NC(COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)NC(=O)c1ccc(cc1)F |
