| CAS Number | 1158755-34-0 |
| Catalog Number | AG00HD3V(AGN-PC-0WG3TG) |
| Chemical Name | 2-(2-(Tert-Butoxycarbonyl)-1,2,3,4-Tetrahydroisoquinolin-7-Yl)Acetic Acid |
| IUPAC Name | 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid |
| InChI | InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-7-6-12-5-4-11(9-14(18)19)8-13(12)10-17/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,19) |
| InChI Key | GWWGBEWIQQTBEL-UHFFFAOYSA-N |
| MDL Number | MFCD12406199 |
| Molecular Formula | C16H21NO4 |
| Molecular Weight | 291.3422 |
| SMILES | O=C(O)CC2=CC1=C(C=C2)CCN(C(OC(C)(C)C)=O)C1 |
| Synonyms | 2-(2-(TERT-BUTOXYCARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-7-YL)ACETIC ACID,
1158755-34-0,
SCHEMBL14812959,
MFCD12406199,
ZINC91303248,
AM805096,
AS-39658,
CS-0038386,
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| Complexity | 402 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 291.147g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 291.347g/mol |
| Monoisotopic Mass | 291.147g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 66.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
Lot Number