| CAS Number | 1365655-89-5 |
| Catalog Number | AG00122Z |
| Chemical Name | Propanoic acid, 3-[2-[2-[[5-[(3aR,4R,6aS)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethoxy]ethoxy]-, rel- |
| IUPAC Name | 3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]propanoic acid |
| InChI | InChI=1S/C17H29N3O6S/c21-14(18-6-8-26-10-9-25-7-5-15(22)23)4-2-1-3-13-16-12(11-27-13)19-17(24)20-16/h12-13,16H,1-11H2,(H,18,21)(H,22,23)(H2,19,20,24)/t12-,13-,16-/m0/s1 |
| InChI Key | SDOAIZRTYJIBBG-XEZPLFJOSA-N |
| MDL Number | MFCD22056305 |
| Molecular Formula | C17H29N3O6S |
| Molecular Weight | 403.4937 |
| SMILES | O=C(CCOCCOCCNC(CCCC[C@@H]1SC[C@]([H])(N2)[C@@]1(NC2=O)[H])=O)O |
| Synonyms | Biotin-PEG2-Acid,
1365655-89-5,
(+)-Biotin-PEG2-acid,
(+)-Biotin-PEG2-COOH,
BIPG1197,
(+)-Biotin-PEG2-CH2CH2COOH,
MFCD22056305,
ZINC79016614,
BP-20613,
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| Complexity | 507 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 403.178g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 403.494g/mol |
| Monoisotopic Mass | 403.178g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 151A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.7 |
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Certificate of Analysis
Lot Number