A1JNV
Summary
| Name: | {(2S,3S)-3-[2-(4-nitrophenyl)acetamido]-4-oxobutan-2-yl}sulfamic acid |
| Formula: | C12 H15 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 345.328 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | {(2S,3S)-3-[2-(4-nitrophenyl)acetamido]-4-oxobutan-2-yl}sulfamic acid |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{S},3~{S})-3-[2-(4-nitrophenyl)ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=[N+]([O-])c1ccc(CC(=O)NC(C=O)C(C)NS(=O)(=O)O)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C12H15N3O7S/c1-8(14-23(20,21)22)11(7-16)13-12(17)6-9-2-4-10(5-3-9)15(18)19/h2-5,7-8,11,14H,6H2,1H3,(H,13,17)(H,20,21,22)/t8-,11+/m0/s1 |
| InChIKey | InChI | 1.06 | VQARCFFQXSYFES-GZMMTYOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1ccc(cc1)[N+]([O-])=O)C=O |
| SMILES | CACTVS | 3.385 | C[CH](N[S](O)(=O)=O)[CH](NC(=O)Cc1ccc(cc1)[N+]([O-])=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H]([C@@H](C=O)NC(=O)Cc1ccc(cc1)[N+](=O)[O-])NS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C(C=O)NC(=O)Cc1ccc(cc1)[N+](=O)[O-])NS(=O)(=O)O |
