A1AU6
Summary
| Name: | N-[(2S)-3-hydroxy-1-{[(4S)-1-hydroxy-2-(hydroxymethyl)-6-methyl-3-oxoheptan-4-yl]amino}-1-oxopropan-2-yl]butanamide |
| Formula: | C16 H30 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 346.419 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-3-hydroxy-1-{[(4S)-1-hydroxy-2-(hydroxymethyl)-6-methyl-3-oxoheptan-4-yl]amino}-1-oxopropan-2-yl]butanamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[[(4~{S})-2-(hydroxymethyl)-6-methyl-1-oxidanyl-3-oxidanylidene-heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC(C)C)C(=O)C(CO)CO)C(NC(=O)CCC)CO |
| InChI | InChI | 1.06 | InChI=1S/C16H30N2O6/c1-4-5-14(22)17-13(9-21)16(24)18-12(6-10(2)3)15(23)11(7-19)8-20/h10-13,19-21H,4-9H2,1-3H3,(H,17,22)(H,18,24)/t12-,13-/m0/s1 |
| InChIKey | InChI | 1.06 | BLSDXMAVUOSXGC-STQMWFEESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C(CO)CO |
| SMILES | CACTVS | 3.385 | CCCC(=O)N[CH](CO)C(=O)N[CH](CC(C)C)C(=O)C(CO)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C(CO)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)C(CO)CO |
