| CAS Number | 104582-29-8 |
| Catalog Number | AG008STQ(AGN-PC-0OTKE1) |
| Chemical Name | 3-[2-N-(Biotinyl)aminoethyldithio]propanoic Acid |
| IUPAC Name | 3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyldisulfanyl]propanoic acid |
| InChI | InChI=1S/C15H25N3O4S3/c19-12(16-6-8-25-24-7-5-13(20)21)4-2-1-3-11-14-10(9-23-11)17-15(22)18-14/h10-11,14H,1-9H2,(H,16,19)(H,20,21)(H2,17,18,22)/t10-,11-,14-/m0/s1 |
| InChI Key | LUKYYZVIDAWYMZ-MJVIPROJSA-N |
| MDL Number | MFCD04039425 |
| Molecular Formula | C15H25N3O4S3 |
| Molecular Weight | 407.5717 |
| SMILES | O=C1N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCCSSCCC(=O)O |
| Synonyms | 3-[2-N-(Biotinyl)aminoethyldithio]propanoic Acid,
104582-29-8,
CTK8F0119,
DTXSID70654519,
ZINC6185738,
AKOS027446485,
RT-008931,
FT-0663137,
J-001198,
3-[[2-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethyl]dithio]propanoic Acid,
3-{[2-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]disulfanyl}propanoic acid,
LUKYYZVIDAWYMZ-MJVIPROJSA-N,
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| Complexity | 481 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 407.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 407.562g/mol |
| Monoisotopic Mass | 407.101g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 183A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
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Certificate of Analysis
Lot Number