| CAS Number | 851884-87-2 |
| Catalog Number | AG00G4TZ(AGN-PC-0UYLF6) |
| Chemical Name | GKA-50 |
| IUPAC Name | 6-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid |
| InChI | InChI=1S/C26H28N2O6/c1-17(11-19-7-5-4-6-8-19)33-22-12-21(13-23(14-22)34-18(2)16-32-3)25(29)28-24-10-9-20(15-27-24)26(30)31/h4-10,12-15,17-18H,11,16H2,1-3H3,(H,30,31)(H,27,28,29)/t17-,18-/m0/s1 |
| InChI Key | OCBMECSFDVUYQN-ROUUACIJSA-N |
| MDL Number | MFCD26961122 |
| Molecular Formula | C26H28N2O6 |
| Molecular Weight | 464.5103 |
| SMILES | C1=NC(NC(=O)C2=CC(O[C@@H](C)CC3=CC=CC=C3)=CC(O[C@@H](C)COC)=C2)=CC=C1C(O)=O |
| Synonyms | GKA-50,
851884-87-2,
GKA50,
CHEMBL205627,
GKA 50,
OCBMECSFDVUYQN-ROUUACIJSA-N,
SCHEMBL304693,
BCP24209,
BDBM50320996,
ZINC40556749,
AKOS024458510,
SB22875,
6-(3-((S)-1-methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid,
3-pyridinecarboxylic acid, 6-[[3-[(1s)-2-methoxy-1-methylethoxy]-5-[(1s)-1-methyl-2-phenylethoxy]benzoyl]amino]-,
6-[[3-[(1S)-2-Methoxy-1-methylethoxy]-5-[(1S)-1-methyl-2-phenylethoxy]benzoyl]amino-3-pyridinecarboxylic acid,
6-{3-[(1S)-1-methyl-2-phenylethoxy]-5-[(1S)-2-methoxy-1-methylethoxy]-benzoylamino}-3-pyridine carboxylic acid,
CID11340230,
CID 11340230,
A12859,
|
| Complexity | 641 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 464.195g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 464.518g/mol |
| Monoisotopic Mass | 464.195g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 107A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number