| CAS Number | 193151-98-3 |
| Catalog Number | AG01DK2G(AGN-PC-0QLVBX) |
| Chemical Name | 4-[3-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]benzoic acid |
| IUPAC Name | 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoic acid |
| InChI | InChI=1S/C19H21NO4/c1-19(2,3)24-18(23)20-12-13-5-4-6-16(11-13)14-7-9-15(10-8-14)17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22) |
| InChI Key | IMVUKKPHMYWXMN-UHFFFAOYSA-N |
| MDL Number | MFCD09055106 |
| Molecular Formula | C19H21NO4 |
| Molecular Weight | 327.3743 |
| SMILES | CC(OC(NCC1=CC(C2=CC=C(C(O)=O)C=C2)=CC=C1)=O)(C)C |
| Synonyms | 193151-98-3,
SCHEMBL5549803,
4-((3-n-(tert-butoxycarbonyl)aminomethyl)-phenyl)-benzoic acid,
ZINC40449494,
DA-43385,
FT-0759438,
4-[3-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]benzoic acid,
3'-(((tert-butoxycarbonyl)amino)methyl)-[1,1'-biphenyl]-4-carboxylic 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 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number