P9F
Summary
| Name: | (2S)-2-[[(2S)-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid |
| Synonyms: | (2~{S})-2-[[(2~{S})-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid |
| Formula: | C25 H29 Cl N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 472.961 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-[[(2~{S})-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H29ClN2O5/c26-19-11-13-20(14-12-19)33-25(32)28-21(15-17-7-3-1-4-8-17)23(29)27-22(24(30)31)16-18-9-5-2-6-10-18/h2,5-6,9-14,17,21-22H,1,3-4,7-8,15-16H2,(H,27,29)(H,28,32)(H,30,31)/t21-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | XQAHEQBJBQAMLZ-VXKWHMMOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(Cl)cc3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC2CCCCC2)NC(=O)Oc3ccc(Cl)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CC(C(=O)O)NC(=O)C(CC2CCCCC2)NC(=O)Oc3ccc(cc3)Cl |
