U9B
Summary
| Name: | (1R,3S)-3-(4-ammoniobutyl)-1-benzyl-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide |
| Synonyms: | 4-[(1~{R},3~{S})-3-carboxy-4-oxidanyl-4-oxidanylidene-1-(phenylmethyl)-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium |
| Formula: | C16 H27 N2 O4 P |
| Formal charge: | 2 |
| Formula weight: | 342.37 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(1~{R},3~{S})-3-carboxy-4-oxidanyl-4-oxidanylidene-1-(phenylmethyl)-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H25N2O4P/c17-9-5-4-8-16(15(19)20)13-18(10-11-23(16,21)22)12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13,17H2,(H,19,20)(H,21,22)/p+2/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | ZNSVXALGZJWZDW-INIZCTEOSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | [NH3+]CCCC[C@]1(C[NH+](CC[P]1(O)=O)Cc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.385 | [NH3+]CCCC[C]1(C[NH+](CC[P]1(O)=O)Cc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[N@@H+]2CCP(=O)([C@](C2)(CCCC[NH3+])C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[NH+]2CCP(=O)(C(C2)(CCCC[NH3+])C(=O)O)O |
