4KF
Summary
| Name: | (2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid |
| Formula: | C17 H25 N O6 |
| Formal charge: | 0 |
| Formula weight: | 339.384 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid |
| OpenEye OEToolkits | 1.9.2 | (2S,3S)-2-[(1R)-2-[(3,5-dimethoxyphenyl)methylamino]-1-oxidanyl-2-oxidanylidene-ethyl]-3-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(OC)cc(cc1CNC(C(C(C(=O)O)C(CC)C)O)=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C17H25NO6/c1-5-10(2)14(17(21)22)15(19)16(20)18-9-11-6-12(23-3)8-13(7-11)24-4/h6-8,10,14-15,19H,5,9H2,1-4H3,(H,18,20)(H,21,22)/t10-,14-,15+/m0/s1 |
| InChIKey | InChI | 1.03 | JPJPTFSEVLSNJM-NZVBXONLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]([C@@H](O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]([CH](O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC[C@H](C)[C@@H]([C@H](C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC(C)C(C(C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)O |
