YX7
Summary
| Name: | [(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid |
| Formula: | C9 H19 B N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 230.069 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid |
| OpenEye OEToolkits | 2.0.7 | [(1~{S})-3-azanyl-1-(hexanoylamino)-3-oxidanylidene-propyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC(N)=O)B(O)O)CCCCC |
| InChI | InChI | 1.03 | InChI=1S/C9H19BN2O4/c1-2-3-4-5-9(14)12-7(10(15)16)6-8(11)13/h7,15-16H,2-6H2,1H3,(H2,11,13)(H,12,14)/t7-/m1/s1 |
| InChIKey | InChI | 1.03 | JFQHYAGISMLDGO-SSDOTTSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCC(=O)N[C@H](CC(N)=O)B(O)O |
| SMILES | CACTVS | 3.385 | CCCCCC(=O)N[CH](CC(N)=O)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B([C@@H](CC(=O)N)NC(=O)CCCCC)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B(C(CC(=O)N)NC(=O)CCCCC)(O)O |
