| CAS Number | 190078-50-3 |
| Catalog Number | AG01ENQC(AGN-PC-0QJFUO) |
| Chemical Name | N-Acetyl-O-phosphono-L-tyrosyl-N,N-dipentyl-L-α-glutamine |
| IUPAC Name | (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid |
| InChI | InChI=1S/C26H42N3O9P/c1-4-6-8-16-29(17-9-7-5-2)26(34)22(14-15-24(31)32)28-25(33)23(27-19(3)30)18-20-10-12-21(13-11-20)38-39(35,36)37/h10-13,22-23H,4-9,14-18H2,1-3H3,(H,27,30)(H,28,33)(H,31,32)(H2,35,36,37)/t22-,23-/m0/s1 |
| InChI Key | LMADZBIAOYLZDD-GOTSBHOMSA-N |
| MDL Number | MFCD02181009 |
| Molecular Formula | C26H42N3O9P |
| Molecular Weight | 571.6001 |
| SMILES | CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C |
| Synonyms | N-Acetyl-O-phosphono-Tyr-Glu Dipentylamide,
190078-50-3,
1a1b,
AC1L9FQD,
CHEMBL59201,
ZINC8577171,
AKOS024456864,
NCGC00167294-01,
FT-0688972,
N-Acetyl-O-phosphono-L-tyrosyl-N,N-dipentyl-L-?-glutamine,
N-Acetyl-O-phosphono-L-tyrosyl-N,N-dipentyl-L-alpha-glutamine,
L-a-Glutamine,N-acetyl-O-phosphono-L-tyrosyl-N,N-dipentyl-(9ci),
(4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid,
LMADZBIAOYLZDD-GOTSBHOMSA-N,
CID444112,
CID 444112,
B5239,
|
| Complexity | 818 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 571.266g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 571.608g/mol |
| Monoisotopic Mass | 571.266g/mol |
| Rotatable Bond Count | 19 |
| Topological Polar Surface Area | 183A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number