A1CQG
Summary
| Name: | (2S)-3-{2-[(2S)-6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamido}-2-hydroxy-2-methylpropanoic acid |
| Formula: | C14 H15 Cl N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 358.797 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-3-{2-[(2S)-6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamido}-2-hydroxy-2-methylpropanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-3-[2-[(2~{S})-6-chloranyl-3-oxidanylidene-4~{H}-1,4-benzothiazin-2-yl]ethanoylamino]-2-methyl-2-oxidanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(C)(O)CNC(=O)CC1Sc2ccc(Cl)cc2NC1=O |
| InChI | InChI | 1.06 | InChI=1S/C14H15ClN2O5S/c1-14(22,13(20)21)6-16-11(18)5-10-12(19)17-8-4-7(15)2-3-9(8)23-10/h2-4,10,22H,5-6H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t10-,14-/m0/s1 |
| InChIKey | InChI | 1.06 | WQBIMRMRZRIXIS-HZMBPMFUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@](O)(CNC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[C](O)(CNC(=O)C[CH]1Sc2ccc(Cl)cc2NC1=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@](CNC(=O)C[C@H]1C(=O)Nc2cc(ccc2S1)Cl)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(CNC(=O)CC1C(=O)Nc2cc(ccc2S1)Cl)(C(=O)O)O |
