I3U
Summary
| Name: | 4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid |
| Synonyms: | N-(3-carboxypropanoyl)-N-hydroxycadaverine |
| Formula: | C9 H18 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 218.25 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[5-azanylpentyl(oxidanyl)amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NCCCCCN(O)C(=O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14) |
| InChIKey | InChI | 1.03 | VUXMGAKZQBQIAH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCCCN(O)C(=O)CCC(O)=O |
| SMILES | CACTVS | 3.385 | NCCCCCN(O)C(=O)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C(CCN)CCN(C(=O)CCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(CCN)CCN(C(=O)CCC(=O)O)O |
