LA9
Summary
| Name: | (2S)-2-{[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid |
| Synonyms: | Acetyl-Leu-Ala-y(PO2CH2)-homoPhe-OH |
| Formula: | C21 H33 N2 O6 P |
| Formal charge: | 0 |
| Formula weight: | 440.47 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[[(1R)-1-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]ethyl]-oxidanyl-phosphoryl]methyl]-4-phenyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C)P(=O)(O)CC(C(=O)O)CCc1ccccc1)CC(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H33N2O6P/c1-14(2)12-19(22-15(3)24)20(25)23-16(4)30(28,29)13-18(21(26)27)11-10-17-8-6-5-7-9-17/h5-9,14,16,18-19H,10-13H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/t16-,18-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | PRXYUEILDUCTTM-QRQLOZEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)[P](O)(=O)C[C@@H](CCc1ccccc1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(C)=O)C(=O)N[CH](C)[P](O)(=O)C[CH](CCc1ccccc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C)P(=O)(C[C@@H](CCc1ccccc1)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(C)P(=O)(CC(CCc1ccccc1)C(=O)O)O)NC(=O)C |
