528
Summary
| Name: | (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-METHYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID |
| Formula: | C23 H33 N2 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 496.557 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-[3-(aminomethyl)phenyl]-3-{(R)-hydroxy[(1R)-2-methyl-1-{[(3-phenylpropyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(NC(C(C)C)P(=O)(O)CC(c1cccc(c1)CN)C(=O)O)CCCc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](N[S](=O)(=O)CCCc1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](N[S](=O)(=O)CCCc1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@H](NS(=O)(=O)CCCc1ccccc1)[P@@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(NS(=O)(=O)CCCc1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | WFFOOKSVFDUPDH-FCHUYYIVSA-N |
