9NK
Summary
| Name: | (2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid |
| Formula: | C16 H21 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 307.408 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H21NO3S/c18-15(17-9-5-4-8-14(17)16(19)20)13(11-21)10-12-6-2-1-3-7-12/h1-3,6-7,13-14,21H,4-5,8-11H2,(H,19,20)/t13-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | BUVJKPXAJVVXFT-ZIAGYGMSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1CCCCN1C(=O)[C@@H](CS)Cc2ccccc2 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CCCCN1C(=O)[CH](CS)Cc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C[C@H](CS)C(=O)N2CCCC[C@@H]2C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CC(CS)C(=O)N2CCCCC2C(=O)O |
