755
Summary
| Name: | 4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid |
| Formula: | C18 H25 Cl N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 352.856 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid |
| OpenEye OEToolkits | 2.0.5 | 4-chloranyl-2-[[(1~{S},2~{S})-2-(2,2-dimethylpropanoylamino)cyclopentyl]methylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)c2c(NCC1C(CCC1)NC(C(C)(C)C)=O)cc(Cl)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C18H25ClN2O3/c1-18(2,3)17(24)21-14-6-4-5-11(14)10-20-15-9-12(19)7-8-13(15)16(22)23/h7-9,11,14,20H,4-6,10H2,1-3H3,(H,21,24)(H,22,23)/t11-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | KOHMGERIGIVBEC-FZMZJTMJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc2cc(Cl)ccc2C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)C(=O)N[CH]1CCC[CH]1CNc2cc(Cl)ccc2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc2cc(ccc2C(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC(C)(C)C(=O)NC1CCCC1CNc2cc(ccc2C(=O)O)Cl |
