| CAS Number | 2441-64-7 |
| Catalog Number | AG01EPQD(AGN-PC-3H4721) |
| Chemical Name | N-[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]-L-phenylalanine |
| IUPAC Name | (2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-phenylpropanoic acid |
| InChI | InChI=1S/C27H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21,25H,2-5,8,11-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/b7-6-,10-9-/t25-/m0/s1 |
| InChI Key | HKUGGWURERXWKM-ABDCMALPSA-N |
| MDL Number | MFCD00047721 |
| Molecular Formula | C27H41NO3 |
| Molecular Weight | 427.6193 |
| SMILES | CCCCC/C=CC/C=CCCCCCCCC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O |
| Synonyms | SCHEMBL15285213,
N-[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]-L-phenylalanine,
2441-64-7,
|
| Complexity | 521 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 427.309g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 427.629g/mol |
| Monoisotopic Mass | 427.309g/mol |
| Rotatable Bond Count | 18 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number