A1EOR
Summary
| Name: | (2~{R},4~{S})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| Synonyms: | Amoxicilloic acid |
| Formula: | C16 H21 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 383.419 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t9-,10+,11+,13-/m1/s1 |
| InChIKey | InChI | 1.06 | LHHKJQFIKHAUIA-MPPDQPJWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccc(O)cc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccc(cc2)O)N)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(NC(S1)C(C(=O)O)NC(=O)C(c2ccc(cc2)O)N)C(=O)O)C |
