| CAS Number | 21477-57-6 |
| Catalog Number | AG00BH8V(AGN-PC-0O7UYH) |
| Chemical Name | Eisenin |
| IUPAC Name | (2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid |
| InChI | InChI=1S/C13H20N4O6/c1-6(13(22)23)15-11(20)8(2-4-9(14)18)17-12(21)7-3-5-10(19)16-7/h6-8H,2-5H2,1H3,(H2,14,18)(H,15,20)(H,16,19)(H,17,21)(H,22,23)/t6-,7-,8-/m0/s1 |
| InChI Key | VIPNGHPLCAMVEB-FXQIFTODSA-N |
| MDL Number | MFCD00236971 |
| Molecular Formula | C30H42O12 |
| Molecular Weight | 594.6473 |
| SMILES | CC(=O)OC/C/1=C/[C@H](O)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C([C@H](C[C@@H]1O)OC(=O)C)/C)/OC(=O)C)OC(=O)C)C |
| Synonyms | eisenin,
pGlu-Gln-Ala,
pyroglutamyl-glutaminyl-alanine,
Eisenin,
Pyr-Gln-Ala-OH,
21477-57-6,
AC1OLRAQ,
C13H20N4O6,
ZINC4899658,
6657AH,
MFCD00236971,
A-8718,
(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid,
CID7408402,
|
| Complexity | 521 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 328.138g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 328.325g/mol |
| Monoisotopic Mass | 328.138g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 168A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number