TJE
Summary
| Name: | (2S)-2-{[(S)-{(1R)-1-[(N-acetyl-L-tyrosyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid |
| Synonyms: | Acetyl-Tyr-Ala-Y(PO2CH2)-homoPhe-OH |
| Formula: | C24 H31 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 490.486 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{[(S)-{(1R)-1-[(N-acetyl-L-tyrosyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[[(1R)-1-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-oxidanyl-phosphoryl]methyl]-4-phenyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCc1ccccc1)CP(=O)(O)C(NC(=O)C(NC(=O)C)Cc2ccc(O)cc2)C |
| InChI | InChI | 1.03 | InChI=1S/C24H31N2O7P/c1-16(27)25-22(14-19-9-12-21(28)13-10-19)23(29)26-17(2)34(32,33)15-20(24(30)31)11-8-18-6-4-3-5-7-18/h3-7,9-10,12-13,17,20,22,28H,8,11,14-15H2,1-2H3,(H,25,27)(H,26,29)(H,30,31)(H,32,33)/t17-,20-,22+/m1/s1 |
| InChIKey | InChI | 1.03 | WUDUKXMVLMXYCW-ZNLUXHQJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[P](O)(=O)C[C@@H](CCc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(C)=O)[P](O)(=O)C[CH](CCc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)P(=O)(C[C@@H](CCc2ccccc2)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(NC(=O)C(Cc1ccc(cc1)O)NC(=O)C)P(=O)(CC(CCc2ccccc2)C(=O)O)O |
