2F7
Summary
| Name: | N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine |
| Formula: | C21 H29 F N3 O11 P |
| Formal charge: | 0 |
| Formula weight: | 549.441 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[[(2S)-2-[[(2S,3R)-2-[(4-fluorophenyl)carbonylamino]-3-methyl-pentanoyl]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)CC |
| InChI | InChI | 1.03 | InChI=1S/C21H29FN3O11P/c1-3-11(2)17(24-18(28)12-4-6-13(22)7-5-12)19(29)23-15(21(32)33)10-36-37(34,35)25-14(20(30)31)8-9-16(26)27/h4-7,11,14-15,17H,3,8-10H2,1-2H3,(H,23,29)(H,24,28)(H,26,27)(H,30,31)(H,32,33)(H2,25,34,35)/t11-,14+,15+,17+/m1/s1 |
| InChIKey | InChI | 1.03 | RRPCLWZKRJZYQY-ZUFFMMDNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](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[CH](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@@H](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 | CCC(C)C(C(=O)NC(COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)NC(=O)c1ccc(cc1)F |
