TP4
Summary
| Name: | N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINYL]-3-AMINO-PROPANOIC ACID |
| Synonyms: | SP-876 |
| Formula: | C20 H25 N3 O10 S |
| Formal charge: | 0 |
| Formula weight: | 499.492 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-[(4-{[(1S)-1,3-dicarboxypropyl]carbamoyl}phenyl)sulfonyl]-D-prolyl-beta-alanine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-[(1S,2R)-2-(2-carboxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCC(=O)O)C2N(S(=O)(=O)c1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)CCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CCNC(=O)[C@H]1CCCN1[S](=O)(=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | OC(=O)CCNC(=O)[CH]1CCCN1[S](=O)(=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)NCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)S(=O)(=O)N2CCCC2C(=O)NCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m0/s1 |
| InChIKey | InChI | 1.03 | SRAHBOKVSSZEHQ-LSDHHAIUSA-N |
