TIO
Summary
| Name: | (2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE |
| Synonyms: | THIORPHAN |
| Formula: | C12 H15 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 253.317 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2S)-2-benzyl-3-sulfanylpropanoyl]glycine |
| OpenEye OEToolkits | 1.5.0 | 2-[[(2S)-2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CNC(=O)C(CS)Cc1ccccc1 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CNC(=O)[C@@H](CS)Cc1ccccc1 |
| SMILES | CACTVS | 3.341 | OC(=O)CNC(=O)[CH](CS)Cc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@H](CS)C(=O)NCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(CS)C(=O)NCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | LJJKNPQAGWVLDQ-SNVBAGLBSA-N |
