| CAS Number | 880158-56-5 |
| Catalog Number | AG01DWS0(AGN-PC-0VIAYJ) |
| Chemical Name | 3-[4-({[(Tert-butoxy)carbonyl]amino}methyl)phenyl]benzoic acid |
| IUPAC Name | 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoic acid |
| InChI | InChI=1S/C19H21NO4/c1-19(2,3)24-18(23)20-12-13-7-9-14(10-8-13)15-5-4-6-16(11-15)17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22) |
| InChI Key | TXWXKKRFLCNKIF-UHFFFAOYSA-N |
| MDL Number | MFCD31654188 |
| Molecular Formula | C19H21NO4 |
| Molecular Weight | 327.3743 |
| SMILES | CC(OC(NCC1=CC=C(C2=CC(C(O)=O)=CC=C2)C=C1)=O)(C)C |
| Synonyms | 4'-[[Boc-amino]methyl]biphenyl-3-carboxylic acid,
880158-56-5,
SCHEMBL2570189,
TXWXKKRFLCNKIF-UHFFFAOYSA-N,
4'-(tert-butoxycarbonylaminomethyl)biphenyl-3-carboxylic acid,
3-[4-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]benzoic acid,
|
| Complexity | 435 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 327.147g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 327.38g/mol |
| Monoisotopic Mass | 327.147g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 75.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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Certificate of Analysis
Lot Number