| CAS Number | 64111-99-5 |
| Catalog Number | AG01EO2Q(AGN-PC-0OEK8T) |
| Chemical Name | HAE |
| IUPAC Name | 2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]pentanedioic acid |
| InChI | InChI=1S/C14H21N5O6/c1-7(12(22)19-10(14(24)25)2-3-11(20)21)18-13(23)9(15)4-8-5-16-6-17-8/h5-7,9-10H,2-4,15H2,1H3,(H,16,17)(H,18,23)(H,19,22)(H,20,21)(H,24,25) |
| InChI Key | AFPFGFUGETYOSY-UHFFFAOYSA-N |
| MDL Number | MFCD31630840 |
| Molecular Formula | C14H21N5O6 |
| Molecular Weight | 355.3464 |
| SMILES | C(N[C@@H](C)C(N[C@@H](CCC(O)=O)C(O)=O)=O)([C@H](CC1N=CNC=1)N)=O |
| Synonyms | |
| Complexity | 514 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 355.149g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 355.351g/mol |
| Monoisotopic Mass | 355.149g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 188A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -4.3 |
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Certificate of Analysis
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