| CAS Number | 1629125-65-0 |
| Catalog Number | AG00ABSH |
| Chemical Name | IDO-IN-4 |
| IUPAC Name | (1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid |
| InChI | InChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-11-8-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-9-6-18(5)7-10-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m1/s1 |
| InChI Key | VZYCPKLOYXSKAB-FGZHOGPDSA-N |
| MDL Number | MFCD29924711 |
| Molecular Formula | C26H35N3O3 |
| Molecular Weight | 437.5744 |
| SMILES | C1([C@H]2C[C@H]2C(=O)O)C=C(NC(=O)NC2C=CC(C)=CC=2)C(N(CC(C)C)CC(C)C)=CC=1 |
| Synonyms | IDO-IN-4,
1629125-65-0,
(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid,
SCHEMBL17456163,
AKOS030526622,
ZINC521836543,
CS-5086,
HY-18769,
C4V,
160416-02-4,
|
| Complexity | 620 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 437.268g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 437.584g/mol |
| Monoisotopic Mass | 437.268g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 81.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number