| CAS Number | 259674-19-6 |
| Catalog Number | AG01EOIF(AGN-PC-3H46E4) |
| Chemical Name | N,N-Bis(phenylmethyl)-L-tryptophan methyl ester |
| IUPAC Name | methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate |
| InChI | InChI=1S/C26H26N2O2/c1-30-26(29)25(16-22-17-27-24-15-9-8-14-23(22)24)28(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h2-15,17,25,27H,16,18-19H2,1H3/t25-/m0/s1 |
| InChI Key | HHVOOJDLCVOLKI-VWLOTQADSA-N |
| MDL Number | MFCD31746884 |
| Molecular Formula | C26H26N2O2 |
| Molecular Weight | 398.4968 |
| SMILES | C([C@H](N(CC1=CC=CC=C1)CC2=CC=CC=C2)C(OC)=O)C=3C=4C(NC3)=CC=CC4 |
| Synonyms | TRPM8 antagonist,
259674-19-6,
HY-112430,
CS-0046046,
|
| Complexity | 507 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 398.199g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 398.506g/mol |
| Monoisotopic Mass | 398.199g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 45.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number