TOD
Summary
| Name: | (2S)-({(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}amino)(phenyl)ethanoic acid |
| Formula: | C16 H22 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 338.356 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-({(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}amino)(phenyl)ethanoic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[(2R)-4-methyl-2-[(1S)-1-oxidanyl-2-(oxidanylamino)-2-oxidanylidene-ethyl]pentanoyl]amino]-2-phenyl-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NO)C(O)C(C(=O)NC(C(=O)O)c1ccccc1)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C16H22N2O6/c1-9(2)8-11(13(19)15(21)18-24)14(20)17-12(16(22)23)10-6-4-3-5-7-10/h3-7,9,11-13,19,24H,8H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t11-,12+,13+/m1/s1 |
| InChIKey | InChI | 1.03 | FIVIXKOBUJPPEI-AGIUHOORSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(O)=O)c1ccccc1 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]([CH](O)C(=O)NO)C(=O)N[CH](C(O)=O)c1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H](c1ccccc1)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)CC(C(C(=O)NO)O)C(=O)NC(c1ccccc1)C(=O)O |
