TPX
Summary
| Name: | (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID |
| Formula: | C14 H19 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 313.369 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3S)-3-formyl-2-({[(4-methylphenyl)sulfonyl]amino}methyl)pentanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S,3S)-3-methanoyl-2-[[(4-methylphenyl)sulfonylamino]methyl]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccc(cc1)C)NCC(C(=O)O)C(C=O)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(C)cc1)C(O)=O |
| SMILES | CACTVS | 3.341 | CC[CH](C=O)[CH](CN[S](=O)(=O)c1ccc(C)cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(cc1)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C=O)C(CNS(=O)(=O)c1ccc(cc1)C)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | IDDWUPNJUMHKFQ-DGCLKSJQSA-N |
