BIR
Summary
| Name: | N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-BIPHENYL-4-YLMETHYL)PROPANOYL]ALANINE |
| Formula: | C21 H27 N2 O5 P |
| Formal charge: | 0 |
| Formula weight: | 418.423 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2S)-3-[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]-2-(biphenyl-4-ylmethyl)propanoyl]-L-alanine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)C(CP(=O)(O)C(N)C)Cc1ccc(cc1)c2ccccc2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](N)[P@](O)(=O)C[C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](C)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](N)[P](O)(=O)C[CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)C[P@@](=O)([C@H](C)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)c2ccccc2)CP(=O)(C(C)N)O |
| InChI | InChI | 1.03 | InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | CWJPVKSBGVPXRD-QMTMVMCOSA-N |
