BUU
Summary
| Name: | (2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid |
| Formula: | C16 H16 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 332.308 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | (2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H16N2O6/c17-12(16(20)21)7-10-5-6-14(19)15(8-10)24-9-11-3-1-2-4-13(11)18(22)23/h1-6,8,12,19H,7,9,17H2,(H,20,21)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | NKOMHGJPHGNQSO-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](Cc1ccc(O)c(OCc2ccccc2[N+]([O-])=O)c1)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccc(O)c(OCc2ccccc2[N+]([O-])=O)c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1ccc(c(c1)COc2cc(ccc2O)C[C@@H](C(=O)O)N)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1ccc(c(c1)COc2cc(ccc2O)CC(C(=O)O)N)[N+](=O)[O-] |
